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

C58H69N9O8 — CID 161239710

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccnc2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccnc1.O=C(Nc1cccnc1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C21H25N3O3.C16H17N3O.C16H21NO4.C5H6N2/c1-21(2,3)27-20(26)24-13-17(15-8-5-4-6-9-15)18(14-24)19(25)23-16-10-7-11-22-12-16;20-16(19-13-7-4-8-17-9-13)15-11-18-10-14(15)12-5-2-1-3-6-12;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;6-5-2-1-3-7-4-5/h4-12,17-18H,13-14H2,1-3H3,(H,23,25);1-9,14-15,18H,10-11H2,(H,19,20);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-4H,6H2/t17-,18+;14-,15+;12-,13+;/m000./s1
InChIKeyUZVLFGIZUIXYAY-MPMUFLLFSA-N
MW1020.25 g/mol
LogP9.08
Rot. Bonds8

About 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

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 (PubChem CID 161239710) has the molecular formula C58H69N9O8 and a molecular weight of 1020.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID161239710
Molecular FormulaC58H69N9O8
Molecular Weight1020.25 g/mol
Exact Mass1019.53
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccnc2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccnc1.O=C(Nc1cccnc1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C21H25N3O3.C16H17N3O.C16H21NO4.C5H6N2/c1-21(2,3)27-20(26)24-13-17(15-8-5-4-6-9-15)18(14-24)19(25)23-16-10-7-11-22-12-16;20-16(19-13-7-4-8-17-9-13)15-11-18-10-14(15)12-5-2-1-3-6-12;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;6-5-2-1-3-7-4-5/h4-12,17-18H,13-14H2,1-3H3,(H,23,25);1-9,14-15,18H,10-11H2,(H,19,20);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-4H,6H2/t17-,18+;14-,15+;12-,13+;/m000./s1
InChIKeyUZVLFGIZUIXYAY-MPMUFLLFSA-N
XLogP9.08
TPSA231.30 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.25
LogP ≤ 59.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccnc2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccnc1.O=C(Nc1cccnc1)[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is UZVLFGIZUIXYAY-MPMUFLLFSA-N. The full InChI is InChI=1S/C21H25N3O3.C16H17N3O.C16H21NO4.C5H6N2/c1-21(2,3)27-20(26)24-13-17(15-8-5-4-6-9-15)18(14-24)19(25)23-16-10-7-11-22-12-16;20-16(19-13-7-4-8-17-9-13)15-11-18-10-14(15)12-5-2-1-3-6-12;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;6-5-2-1-3-7-4-5/h4-12,17-18H,13-14H2,1-3H3,(H,23,25);1-9,14-15,18H,10-11H2,(H,19,20);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-4H,6H2/t17-,18+;14-,15+;12-,13+;/m000./s1.
What are the key properties of 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?
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 has a molecular weight of 1020.25 g/mol, XLogP of 9.08, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161239710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).