(2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C13H15ClN2O2 — CID 133114737

IUPAC(2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.N#Cc1ccc(C[C@@H]2CN[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C13H14N2O2.ClH/c14-7-10-3-1-9(2-4-10)5-11-6-12(13(16)17)15-8-11;/h1-4,11-12,15H,5-6,8H2,(H,16,17);1H/t11-,12+;/m0./s1
InChIKeyFRODNUGAMWRMKQ-ZVWHLABXSA-N
MW266.73 g/mol
LogP1.59
Rot. Bonds3

About (2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 133114737) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is (2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID133114737
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name(2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.N#Cc1ccc(C[C@@H]2CN[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C13H14N2O2.ClH/c14-7-10-3-1-9(2-4-10)5-11-6-12(13(16)17)15-8-11;/h1-4,11-12,15H,5-6,8H2,(H,16,17);1H/t11-,12+;/m0./s1
InChIKeyFRODNUGAMWRMKQ-ZVWHLABXSA-N
XLogP1.59
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2762037
(2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 77174815
4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398298
(2S)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid
CID 70546491
4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398259
4-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 117270170
(2S,4S)-4-(cyanomethyl)pyrrolidine-2-carboxylic acid
CID 11643959
4-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398246
4-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398207
(2S,4S)-4-(furan-2-ylmethyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 118704946
(2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2762040
(2S,4R)-4-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2761966

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 133114737) is (2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.N#Cc1ccc(C[C@@H]2CN[C@@H](C(=O)O)C2)cc1.
What is the InChIKey of (2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is FRODNUGAMWRMKQ-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H14N2O2.ClH/c14-7-10-3-1-9(2-4-10)5-11-6-12(13(16)17)15-8-11;/h1-4,11-12,15H,5-6,8H2,(H,16,17);1H/t11-,12+;/m0./s1.
What are the key properties of (2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 266.73 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 133114737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).