(2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid

C13H16N4O2 — CID 155323009

IUPAC(2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2C=C(c3ccccc3)NN2)CN1
InChIInChI=1S/C13H16N4O2/c18-13(19)11-6-10(7-14-11)17-8-12(15-16-17)9-4-2-1-3-5-9/h1-5,8,10-11,14-16H,6-7H2,(H,18,19)/t10-,11-/m0/s1
InChIKeyIIISBAJCMLIPNM-QWRGUYRKSA-N
MW260.30 g/mol
LogP0.12
Rot. Bonds3

About (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid (PubChem CID 155323009) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid
PubChem CID155323009
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name(2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2C=C(c3ccccc3)NN2)CN1
InChIInChI=1S/C13H16N4O2/c18-13(19)11-6-10(7-14-11)17-8-12(15-16-17)9-4-2-1-3-5-9/h1-5,8,10-11,14-16H,6-7H2,(H,18,19)/t10-,11-/m0/s1
InChIKeyIIISBAJCMLIPNM-QWRGUYRKSA-N
XLogP0.12
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S)-4-phenylpyrrolidine-2-carboxylic acid
CID 56845333
(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
CID 56713119
4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398298
(2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid
CID 10914531
4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid
CID 163270771
4-[4-(5-oxo-2-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]pyrrolidine-2-carboxylic acid
CID 123279076
(2S,4S)-4-[4-(5-oxo-2-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]pyrrolidine-2-carboxylic acid
CID 118521792
(2S,4R)-4-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2761966
(2S,4S)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54194980
4-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 117270170
4-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398207
4-purin-9-ylpyrrolidine-2-carboxylic acid
CID 152757094

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid (CID 155323009) is (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](N2C=C(c3ccccc3)NN2)CN1.
What is the InChIKey of (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is IIISBAJCMLIPNM-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H16N4O2/c18-13(19)11-6-10(7-14-11)17-8-12(15-16-17)9-4-2-1-3-5-9/h1-5,8,10-11,14-16H,6-7H2,(H,18,19)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 260.30 g/mol, XLogP of 0.12, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155323009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).