(2S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid

C12H13Cl2NO2 — CID 12016717

IUPAC(2S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO2/c13-9-4-3-8(6-10(9)14)7-15-5-1-2-11(15)12(16)17/h3-4,6,11H,1-2,5,7H2,(H,16,17)/t11-/m0/s1
InChIKeyAYMDCCMRKYRTJW-NSHDSACASA-N
MW274.15 g/mol
LogP3.04
Rot. Bonds3

About (2S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 12016717) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is (2S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID12016717
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Name(2S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO2/c13-9-4-3-8(6-10(9)14)7-15-5-1-2-11(15)12(16)17/h3-4,6,11H,1-2,5,7H2,(H,16,17)/t11-/m0/s1
InChIKeyAYMDCCMRKYRTJW-NSHDSACASA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 12016717) is (2S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AYMDCCMRKYRTJW-NSHDSACASA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c13-9-4-3-8(6-10(9)14)7-15-5-1-2-11(15)12(16)17/h3-4,6,11H,1-2,5,7H2,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 274.15 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12016717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).