(3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid

C16H16N6O3 — CID 137367370

IUPAC(3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESN#Cc1cccc(-n2cnc(C(=O)NC[C@H]3CCN(C(=O)O)C3)n2)c1
InChIInChI=1S/C16H16N6O3/c17-7-11-2-1-3-13(6-11)22-10-19-14(20-22)15(23)18-8-12-4-5-21(9-12)16(24)25/h1-3,6,10,12H,4-5,8-9H2,(H,18,23)(H,24,25)/t12-/m1/s1
InChIKeyNDDRCVCQYOQELE-GFCCVEGCSA-N
MW340.34 g/mol
LogP0.87
Rot. Bonds4

About (3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid

(3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 137367370) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is (3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID137367370
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name(3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESN#Cc1cccc(-n2cnc(C(=O)NC[C@H]3CCN(C(=O)O)C3)n2)c1
InChIInChI=1S/C16H16N6O3/c17-7-11-2-1-3-13(6-11)22-10-19-14(20-22)15(23)18-8-12-4-5-21(9-12)16(24)25/h1-3,6,10,12H,4-5,8-9H2,(H,18,23)(H,24,25)/t12-/m1/s1
InChIKeyNDDRCVCQYOQELE-GFCCVEGCSA-N
XLogP0.87
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide
CID 139469230
tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 153497582
3-cyano-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 54927964
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 136519450
5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 129273271
3-cyano-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108732
1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 87007502
4-(3-cyanophenyl)-N-cyclopentylpiperazine-1-carboxamide
CID 113104573
N-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethyl-1,2-oxazole-5-carboxamide
CID 56708357
1-(4-chlorophenyl)-N-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide
CID 91885740
1-(3-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 102817654
1-(3-cyanophenyl)imidazole-4-carboxylic acid
CID 69379074

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid (CID 137367370) is (3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid is N#Cc1cccc(-n2cnc(C(=O)NC[C@H]3CCN(C(=O)O)C3)n2)c1.
What is the InChIKey of (3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is NDDRCVCQYOQELE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N6O3/c17-7-11-2-1-3-13(6-11)22-10-19-14(20-22)15(23)18-8-12-4-5-21(9-12)16(24)25/h1-3,6,10,12H,4-5,8-9H2,(H,18,23)(H,24,25)/t12-/m1/s1.
What are the key properties of (3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
(3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 340.34 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 137367370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).