(3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

C16H19N5O3 — CID 70742989

IUPAC(3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCCn2cncn2)C[C@H]1c1cccnc1
InChIInChI=1S/C16H19N5O3/c22-15(4-2-6-21-11-18-10-19-21)20-8-13(14(9-20)16(23)24)12-3-1-5-17-7-12/h1,3,5,7,10-11,13-14H,2,4,6,8-9H2,(H,23,24)/t13-,14+/m0/s1
InChIKeyJIXXMFWREGCZDH-UONOGXRCSA-N
MW329.36 g/mol
LogP0.78
Rot. Bonds6

About (3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 70742989) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID70742989
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name(3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCCn2cncn2)C[C@H]1c1cccnc1
InChIInChI=1S/C16H19N5O3/c22-15(4-2-6-21-11-18-10-19-21)20-8-13(14(9-20)16(23)24)12-3-1-5-17-7-12/h1,3,5,7,10-11,13-14H,2,4,6,8-9H2,(H,23,24)/t13-,14+/m0/s1
InChIKeyJIXXMFWREGCZDH-UONOGXRCSA-N
XLogP0.78
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133122780
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133134751
(3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70708658
(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70786394
(3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 70717150
1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 136567714
(3S,4R)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70749566
1-[(2S,6R)-2-methyl-6-phenylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95583708
(3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70788884
1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 155495474
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 50984893
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899700

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid (CID 70742989) is (3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCCn2cncn2)C[C@H]1c1cccnc1.
What is the InChIKey of (3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JIXXMFWREGCZDH-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19N5O3/c22-15(4-2-6-21-11-18-10-19-21)20-8-13(14(9-20)16(23)24)12-3-1-5-17-7-12/h1,3,5,7,10-11,13-14H,2,4,6,8-9H2,(H,23,24)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70742989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).