(2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C12H15Cl2NO2 — CID 77174815

IUPAC(2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CC(Cc2ccc(Cl)cc2)CN1
InChIInChI=1S/C12H14ClNO2.ClH/c13-10-3-1-8(2-4-10)5-9-6-11(12(15)16)14-7-9;/h1-4,9,11,14H,5-7H2,(H,15,16);1H/t9?,11-;/m0./s1
InChIKeyPEYOPBVPGXNOEF-VLTGDTDDSA-N
MW276.16 g/mol
LogP2.37
Rot. Bonds3

About (2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 77174815) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is (2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID77174815
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name(2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CC(Cc2ccc(Cl)cc2)CN1
InChIInChI=1S/C12H14ClNO2.ClH/c13-10-3-1-8(2-4-10)5-9-6-11(12(15)16)14-7-9;/h1-4,9,11,14H,5-7H2,(H,15,16);1H/t9?,11-;/m0./s1
InChIKeyPEYOPBVPGXNOEF-VLTGDTDDSA-N
XLogP2.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398298
4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398259
(2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 133114737
(2S)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid
CID 70546491
4-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 117270170
4-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398207
(2S,4R)-4-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2761966
(2S,4S)-4-(furan-2-ylmethyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 118704946
4-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398246
(2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2762037
(2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2762040
(2R,4S)-4-[(2-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 133109226

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 77174815) is (2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CC(Cc2ccc(Cl)cc2)CN1.
What is the InChIKey of (2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is PEYOPBVPGXNOEF-VLTGDTDDSA-N. The full InChI is InChI=1S/C12H14ClNO2.ClH/c13-10-3-1-8(2-4-10)5-9-6-11(12(15)16)14-7-9;/h1-4,9,11,14H,5-7H2,(H,15,16);1H/t9?,11-;/m0./s1.
What are the key properties of (2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 276.16 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 77174815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).