(2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid

C14H15ClN4O2 — CID 119914161

IUPAC(2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1Cc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C14H15ClN4O2/c15-10-3-5-12(6-4-10)19-9-11(16-17-19)8-18-7-1-2-13(18)14(20)21/h3-6,9,13H,1-2,7-8H2,(H,20,21)/t13-/m1/s1
InChIKeyNJRUCPAXJROXOQ-CYBMUJFWSA-N
MW306.75 g/mol
LogP1.97
Rot. Bonds4

About (2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid

(2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 119914161) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is (2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID119914161
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name(2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1Cc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C14H15ClN4O2/c15-10-3-5-12(6-4-10)19-9-11(16-17-19)8-18-7-1-2-13(18)14(20)21/h3-6,9,13H,1-2,7-8H2,(H,20,21)/t13-/m1/s1
InChIKeyNJRUCPAXJROXOQ-CYBMUJFWSA-N
XLogP1.97
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 122038433
(2R)-1-[(1-phenylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119913872
(2S,4S)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-methoxypyrrolidine-2-carboxamide
CID 154743185
cis-(1R,2S)-2-[1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]triazol-4-yl]cyclopropane-1-carboxylic acid
CID 167874708
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863
(2R)-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 40787079
(2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 119914283
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124525
1-[(1-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 82868830
(2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 122038859
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
(2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038756

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid (CID 119914161) is (2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1Cc1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of (2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NJRUCPAXJROXOQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c15-10-3-5-12(6-4-10)19-9-11(16-17-19)8-18-7-1-2-13(18)14(20)21/h3-6,9,13H,1-2,7-8H2,(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 306.75 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119914161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).