tert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline

C74H82N12O8 — CID 160834756

IUPACtert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline
SMILESC.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(-c3cncnc3)c2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(-c2cncnc2)c1.O=C(Nc1cccc(-c2cncnc2)c1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C26H28N4O3.C21H20N4O.C16H21NO4.C10H9N3.CH4/c1-26(2,3)33-25(32)30-15-22(18-8-5-4-6-9-18)23(16-30)24(31)29-21-11-7-10-19(12-21)20-13-27-17-28-14-20;26-21(20-13-22-12-19(20)15-5-2-1-3-6-15)25-18-8-4-7-16(9-18)17-10-23-14-24-11-17;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;11-10-3-1-2-8(4-10)9-5-12-7-13-6-9;/h4-14,17,22-23H,15-16H2,1-3H3,(H,29,31);1-11,14,19-20,22H,12-13H2,(H,25,26);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-7H,11H2;1H4/t22-,23+;19-,20+;12-,13+;;/m000../s1
InChIKeySHGOAWTUACKQBG-ALAKUPEUSA-N
MW1267.55 g/mol
LogP12.90
Rot. Bonds11

About tert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline

tert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline (PubChem CID 160834756) has the molecular formula C74H82N12O8 and a molecular weight of 1267.55 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline
PubChem CID160834756
Molecular FormulaC74H82N12O8
Molecular Weight1267.55 g/mol
Exact Mass1266.64
IUPAC Nametert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline
SMILESC.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(-c3cncnc3)c2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(-c2cncnc2)c1.O=C(Nc1cccc(-c2cncnc2)c1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C26H28N4O3.C21H20N4O.C16H21NO4.C10H9N3.CH4/c1-26(2,3)33-25(32)30-15-22(18-8-5-4-6-9-18)23(16-30)24(31)29-21-11-7-10-19(12-21)20-13-27-17-28-14-20;26-21(20-13-22-12-19(20)15-5-2-1-3-6-15)25-18-8-4-7-16(9-18)17-10-23-14-24-11-17;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;11-10-3-1-2-8(4-10)9-5-12-7-13-6-9;/h4-14,17,22-23H,15-16H2,1-3H3,(H,29,31);1-11,14,19-20,22H,12-13H2,(H,25,26);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-7H,11H2;1H4/t22-,23+;19-,20+;12-,13+;;/m000../s1
InChIKeySHGOAWTUACKQBG-ALAKUPEUSA-N
XLogP12.90
TPSA269.97 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.55
LogP ≤ 512.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline with MolForge

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Related Compounds

tert-butyl (3R,4S)-3-phenyl-4-[[4-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[4-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine
CID 158395947
tert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine
CID 158504496
tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 158829504
(3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline
CID 159005931
tert-butyl (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 159175192
tert-butyl (3S,4R)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate;(3S,4R)-N-methyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-methyl-3-pyridin-3-ylaniline
CID 159570151
tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline
CID 159621428
tert-butyl (3S,4S)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-yl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-(oxan-4-yl)-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline
CID 160149448
tert-butyl (3S,4S)-3-cyclohexyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-cyclohexyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline
CID 161165830
tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(4-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-ylaniline
CID 161203243
tert-butyl (3R,4S)-3-phenyl-4-(pyridin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-pyridin-3-ylpyrrolidine-3-carboxamide;pyridin-3-amine
CID 161239710
CID 161326317
CID 161326317

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline?
The IUPAC name of tert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline (CID 160834756) is tert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline.
What is the SMILES notation for tert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline?
The canonical SMILES for tert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline is C.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(-c3cncnc3)c2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(-c2cncnc2)c1.O=C(Nc1cccc(-c2cncnc2)c1)[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline?
The InChIKey is SHGOAWTUACKQBG-ALAKUPEUSA-N. The full InChI is InChI=1S/C26H28N4O3.C21H20N4O.C16H21NO4.C10H9N3.CH4/c1-26(2,3)33-25(32)30-15-22(18-8-5-4-6-9-18)23(16-30)24(31)29-21-11-7-10-19(12-21)20-13-27-17-28-14-20;26-21(20-13-22-12-19(20)15-5-2-1-3-6-15)25-18-8-4-7-16(9-18)17-10-23-14-24-11-17;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;11-10-3-1-2-8(4-10)9-5-12-7-13-6-9;/h4-14,17,22-23H,15-16H2,1-3H3,(H,29,31);1-11,14,19-20,22H,12-13H2,(H,25,26);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-7H,11H2;1H4/t22-,23+;19-,20+;12-,13+;;/m000../s1.
What are the key properties of tert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline?
tert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline has a molecular weight of 1267.55 g/mol, XLogP of 12.90, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-phenyl-4-[(3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide;3-pyrimidin-5-ylaniline is sourced from PubChem (CID 160834756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).