(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid

C12H13Cl2NO2 — CID 7145473

IUPAC(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@]1(Cc2ccc(Cl)c(Cl)c2)CCCN1
InChIInChI=1S/C12H13Cl2NO2/c13-9-3-2-8(6-10(9)14)7-12(11(16)17)4-1-5-15-12/h2-3,6,15H,1,4-5,7H2,(H,16,17)/t12-/m0/s1
InChIKeyPHFNAHUCOIATCH-LBPRGKRZSA-N
MW274.15 g/mol
LogP2.74
Rot. Bonds3

About (2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid

(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 7145473) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID7145473
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Name(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@]1(Cc2ccc(Cl)c(Cl)c2)CCCN1
InChIInChI=1S/C12H13Cl2NO2/c13-9-3-2-8(6-10(9)14)7-12(11(16)17)4-1-5-15-12/h2-3,6,15H,1,4-5,7H2,(H,16,17)/t12-/m0/s1
InChIKeyPHFNAHUCOIATCH-LBPRGKRZSA-N
XLogP2.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398141
2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 83079953
(2R)-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 2761830
(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 46741252
2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106865468
(2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2761877
2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 115103734
2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398128
2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398127
(2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 25030154
(3,4-dichlorophenyl)-[2-(3,3-difluoroprop-2-enyl)pyrrolidin-2-yl]methanone
CID 59744818
2-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 53398196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 7145473) is (2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@]1(Cc2ccc(Cl)c(Cl)c2)CCCN1.
What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PHFNAHUCOIATCH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c13-9-3-2-8(6-10(9)14)7-12(11(16)17)4-1-5-15-12/h2-3,6,15H,1,4-5,7H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 274.15 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 7145473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).