[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate

C21H33N3O5 — CID 123923589

IUPAC[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCC(C)COC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1
InChIInChI=1S/C21H33N3O5/c1-12(2)11-28-19(26)23-16-3-4-24(10-16)20(27)29-17-14-5-13-6-15(17)9-21(7-13,8-14)18(22)25/h12-17H,3-11H2,1-2H3,(H2,22,25)(H,23,26)/t13?,14-,15?,16+,17?,21?/m0/s1
InChIKeyPIBARXGEUTVUOA-HABRQXIUSA-N
MW407.51 g/mol
LogP2.26
Rot. Bonds5

About [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate

[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate (PubChem CID 123923589) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate
PubChem CID123923589
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCC(C)COC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1
InChIInChI=1S/C21H33N3O5/c1-12(2)11-28-19(26)23-16-3-4-24(10-16)20(27)29-17-14-5-13-6-15(17)9-21(7-13,8-14)18(22)25/h12-17H,3-11H2,1-2H3,(H2,22,25)(H,23,26)/t13?,14-,15?,16+,17?,21?/m0/s1
InChIKeyPIBARXGEUTVUOA-HABRQXIUSA-N
XLogP2.26
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 58254888
4-[(3R)-3-(prop-2-enylamino)pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid
CID 89140987
(5-carbamoyl-2-adamantyl) 3-(2-methylpyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 58171585
[(1R,3R)-5-methoxycarbonyl-2-adamantyl] 3-aminopyrrolidine-1-carboxylate
CID 140562342
[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate
CID 66883688
[(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 66884734
(5-carbamoyl-2-adamantyl) 3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 75970416
(5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 52940907
[(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate
CID 66885230
2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 52944645
(5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 58171584
2-methylpropyl N-[1-(2-methylpropanoyl)piperidin-4-yl]carbamate
CID 108567264

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate?
The IUPAC name of [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate (CID 123923589) is [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate is CC(C)COC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1.
What is the InChIKey of [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate?
The InChIKey is PIBARXGEUTVUOA-HABRQXIUSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-12(2)11-28-19(26)23-16-3-4-24(10-16)20(27)29-17-14-5-13-6-15(17)9-21(7-13,8-14)18(22)25/h12-17H,3-11H2,1-2H3,(H2,22,25)(H,23,26)/t13?,14-,15?,16+,17?,21?/m0/s1.
What are the key properties of [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate?
[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123923589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).