2-adamantyl 2-benzylpyrrolidine-1-carboxylate;2-adamantyl 3-benzylpyrrolidine-1-carboxylate;2-adamantyl 2-phenylpyrrolidine-1-carboxylate;2-adamantyl 3-phenylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate;(5-hydroxy-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate

C127H167N11O14 — CID 158954293

IUPAC2-adamantyl 2-benzylpyrrolidine-1-carboxylate;2-adamantyl 3-benzylpyrrolidine-1-carboxylate;2-adamantyl 2-phenylpyrrolidine-1-carboxylate;2-adamantyl 3-phenylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate;(5-hydroxy-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate
SMILESCc1cnc(C2CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)nc1.Cc1cnc(C2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)nc1.O=C(OC1C2CC3CC(C2)CC1C3)N1CCC(Cc2ccccc2)C1.O=C(OC1C2CC3CC(C2)CC1C3)N1CCC(c2ccccc2)C1.O=C(OC1C2CC3CC(C2)CC1C3)N1CCCC1Cc1ccccc1.O=C(OC1C2CC3CC(C2)CC1C3)N1CCCC1c1ccccc1
InChIInChI=1S/2C22H29NO2.C21H28N4O3.2C21H27NO2.C20H27N3O3/c24-22(23-8-4-7-20(23)14-15-5-2-1-3-6-15)25-21-18-10-16-9-17(12-18)13-19(21)11-16;24-22(23-7-6-16(14-23)8-15-4-2-1-3-5-15)25-21-19-10-17-9-18(12-19)13-20(21)11-17;1-12-9-23-18(24-10-12)14-2-3-25(11-14)20(27)28-17-15-4-13-5-16(17)8-21(6-13,7-15)19(22)26;23-21(22-8-4-7-19(22)16-5-2-1-3-6-16)24-20-17-10-14-9-15(12-17)13-18(20)11-14;23-21(22-7-6-17(13-22)16-4-2-1-3-5-16)24-20-18-9-14-8-15(11-18)12-19(20)10-14;1-12-9-21-18(22-10-12)14-2-3-23(11-14)19(24)26-17-15-4-13-5-16(17)8-20(25,6-13)7-15/h1-3,5-6,16-21H,4,7-14H2;1-5,16-21H,6-14H2;9-10,13-17H,2-8,11H2,1H3,(H2,22,26);1-3,5-6,14-15,17-20H,4,7-13H2;1-5,14-15,17-20H,6-13H2;9-10,13-17,25H,2-8,11H2,1H3
InChIKeyJLUVZNQCKQIAQG-UHFFFAOYSA-N
MW2071.80 g/mol
LogP23.43
Rot. Bonds15

About 2-adamantyl 2-benzylpyrrolidine-1-carboxylate;2-adamantyl 3-benzylpyrrolidine-1-carboxylate;2-adamantyl 2-phenylpyrrolidine-1-carboxylate;2-adamantyl 3-phenylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate;(5-hydroxy-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate

2-adamantyl 2-benzylpyrrolidine-1-carboxylate;2-adamantyl 3-benzylpyrrolidine-1-carboxylate;2-adamantyl 2-phenylpyrrolidine-1-carboxylate;2-adamantyl 3-phenylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate;(5-hydroxy-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 158954293) has the molecular formula C127H167N11O14 and a molecular weight of 2071.80 g/mol. Its IUPAC name is 2-adamantyl 2-benzylpyrrolidine-1-carboxylate;2-adamantyl 3-benzylpyrrolidine-1-carboxylate;2-adamantyl 2-phenylpyrrolidine-1-carboxylate;2-adamantyl 3-phenylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate;(5-hydroxy-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-adamantyl 2-benzylpyrrolidine-1-carboxylate;2-adamantyl 3-benzylpyrrolidine-1-carboxylate;2-adamantyl 2-phenylpyrrolidine-1-carboxylate;2-adamantyl 3-phenylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate;(5-hydroxy-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate
PubChem CID158954293
Molecular FormulaC127H167N11O14
Molecular Weight2071.80 g/mol
Exact Mass2070.27
IUPAC Name2-adamantyl 2-benzylpyrrolidine-1-carboxylate;2-adamantyl 3-benzylpyrrolidine-1-carboxylate;2-adamantyl 2-phenylpyrrolidine-1-carboxylate;2-adamantyl 3-phenylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate;(5-hydroxy-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate
SMILESCc1cnc(C2CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)nc1.Cc1cnc(C2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)nc1.O=C(OC1C2CC3CC(C2)CC1C3)N1CCC(Cc2ccccc2)C1.O=C(OC1C2CC3CC(C2)CC1C3)N1CCC(c2ccccc2)C1.O=C(OC1C2CC3CC(C2)CC1C3)N1CCCC1Cc1ccccc1.O=C(OC1C2CC3CC(C2)CC1C3)N1CCCC1c1ccccc1
InChIInChI=1S/2C22H29NO2.C21H28N4O3.2C21H27NO2.C20H27N3O3/c24-22(23-8-4-7-20(23)14-15-5-2-1-3-6-15)25-21-18-10-16-9-17(12-18)13-19(21)11-16;24-22(23-7-6-16(14-23)8-15-4-2-1-3-5-15)25-21-19-10-17-9-18(12-19)13-20(21)11-17;1-12-9-23-18(24-10-12)14-2-3-25(11-14)20(27)28-17-15-4-13-5-16(17)8-21(6-13,7-15)19(22)26;23-21(22-8-4-7-19(22)16-5-2-1-3-6-16)24-20-17-10-14-9-15(12-17)13-18(20)11-14;23-21(22-7-6-17(13-22)16-4-2-1-3-5-16)24-20-18-9-14-8-15(11-18)12-19(20)10-14;1-12-9-21-18(22-10-12)14-2-3-23(11-14)19(24)26-17-15-4-13-5-16(17)8-20(25,6-13)7-15/h1-3,5-6,16-21H,4,7-14H2;1-5,16-21H,6-14H2;9-10,13-17H,2-8,11H2,1H3,(H2,22,26);1-3,5-6,14-15,17-20H,4,7-13H2;1-5,14-15,17-20H,6-13H2;9-10,13-17,25H,2-8,11H2,1H3
InChIKeyJLUVZNQCKQIAQG-UHFFFAOYSA-N
XLogP23.43
TPSA292.12 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002071.80
LogP ≤ 523.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-adamantyl 2-benzylpyrrolidine-1-carboxylate;2-adamantyl 3-benzylpyrrolidine-1-carboxylate;2-adamantyl 2-phenylpyrrolidine-1-carboxylate;2-adamantyl 3-phenylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate;(5-hydroxy-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-carbamoyl-2-adamantyl) 3-(2-methylpyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 58171585
[(1R,3R)-5-carbamoyl-2-adamantyl] 3-[5-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 67480289
1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 161206519
(5-carbamoyl-2-adamantyl) 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 58254830
(5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 58254888
[(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate
CID 67480031
[(1S)-5-carbamoyl-2-adamantyl] (2R)-2-[4-(1-methyl-2-oxo-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
CID 67480018
(5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 58254796
4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid
CID 58171540
2-adamantyl (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;2-adamantyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;2-adamantyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylpyrrolidine-1-carboxylate;2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 158941748
[(1R,3R)-5-methoxycarbonyl-2-adamantyl] 3-aminopyrrolidine-1-carboxylate
CID 140562342
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate
CID 3933058

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 2-benzylpyrrolidine-1-carboxylate;2-adamantyl 3-benzylpyrrolidine-1-carboxylate;2-adamantyl 2-phenylpyrrolidine-1-carboxylate;2-adamantyl 3-phenylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate;(5-hydroxy-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of 2-adamantyl 2-benzylpyrrolidine-1-carboxylate;2-adamantyl 3-benzylpyrrolidine-1-carboxylate;2-adamantyl 2-phenylpyrrolidine-1-carboxylate;2-adamantyl 3-phenylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate;(5-hydroxy-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate (CID 158954293) is 2-adamantyl 2-benzylpyrrolidine-1-carboxylate;2-adamantyl 3-benzylpyrrolidine-1-carboxylate;2-adamantyl 2-phenylpyrrolidine-1-carboxylate;2-adamantyl 3-phenylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate;(5-hydroxy-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-adamantyl 2-benzylpyrrolidine-1-carboxylate;2-adamantyl 3-benzylpyrrolidine-1-carboxylate;2-adamantyl 2-phenylpyrrolidine-1-carboxylate;2-adamantyl 3-phenylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate;(5-hydroxy-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2-adamantyl 2-benzylpyrrolidine-1-carboxylate;2-adamantyl 3-benzylpyrrolidine-1-carboxylate;2-adamantyl 2-phenylpyrrolidine-1-carboxylate;2-adamantyl 3-phenylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate;(5-hydroxy-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate is Cc1cnc(C2CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)nc1.Cc1cnc(C2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)nc1.O=C(OC1C2CC3CC(C2)CC1C3)N1CCC(Cc2ccccc2)C1.O=C(OC1C2CC3CC(C2)CC1C3)N1CCC(c2ccccc2)C1.O=C(OC1C2CC3CC(C2)CC1C3)N1CCCC1Cc1ccccc1.O=C(OC1C2CC3CC(C2)CC1C3)N1CCCC1c1ccccc1.
What is the InChIKey of 2-adamantyl 2-benzylpyrrolidine-1-carboxylate;2-adamantyl 3-benzylpyrrolidine-1-carboxylate;2-adamantyl 2-phenylpyrrolidine-1-carboxylate;2-adamantyl 3-phenylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate;(5-hydroxy-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is JLUVZNQCKQIAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H29NO2.C21H28N4O3.2C21H27NO2.C20H27N3O3/c24-22(23-8-4-7-20(23)14-15-5-2-1-3-6-15)25-21-18-10-16-9-17(12-18)13-19(21)11-16;24-22(23-7-6-16(14-23)8-15-4-2-1-3-5-15)25-21-19-10-17-9-18(12-19)13-20(21)11-17;1-12-9-23-18(24-10-12)14-2-3-25(11-14)20(27)28-17-15-4-13-5-16(17)8-21(6-13,7-15)19(22)26;23-21(22-8-4-7-19(22)16-5-2-1-3-6-16)24-20-17-10-14-9-15(12-17)13-18(20)11-14;23-21(22-7-6-17(13-22)16-4-2-1-3-5-16)24-20-18-9-14-8-15(11-18)12-19(20)10-14;1-12-9-21-18(22-10-12)14-2-3-23(11-14)19(24)26-17-15-4-13-5-16(17)8-20(25,6-13)7-15/h1-3,5-6,16-21H,4,7-14H2;1-5,16-21H,6-14H2;9-10,13-17H,2-8,11H2,1H3,(H2,22,26);1-3,5-6,14-15,17-20H,4,7-13H2;1-5,14-15,17-20H,6-13H2;9-10,13-17,25H,2-8,11H2,1H3.
What are the key properties of 2-adamantyl 2-benzylpyrrolidine-1-carboxylate;2-adamantyl 3-benzylpyrrolidine-1-carboxylate;2-adamantyl 2-phenylpyrrolidine-1-carboxylate;2-adamantyl 3-phenylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate;(5-hydroxy-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate?
2-adamantyl 2-benzylpyrrolidine-1-carboxylate;2-adamantyl 3-benzylpyrrolidine-1-carboxylate;2-adamantyl 2-phenylpyrrolidine-1-carboxylate;2-adamantyl 3-phenylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate;(5-hydroxy-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 2071.80 g/mol, XLogP of 23.43, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 2-benzylpyrrolidine-1-carboxylate;2-adamantyl 3-benzylpyrrolidine-1-carboxylate;2-adamantyl 2-phenylpyrrolidine-1-carboxylate;2-adamantyl 3-phenylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate;(5-hydroxy-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 158954293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).