(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid

C12H14ClNO2 — CID 28875744

IUPAC(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C12H14ClNO2/c13-11-3-1-2-9(6-11)7-14-5-4-10(8-14)12(15)16/h1-3,6,10H,4-5,7-8H2,(H,15,16)/t10-/m0/s1
InChIKeyCSUXSPUXCRBQIF-JTQLQIEISA-N
MW239.70 g/mol
LogP2.25
Rot. Bonds3

About (3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 28875744) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID28875744
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C12H14ClNO2/c13-11-3-1-2-9(6-11)7-14-5-4-10(8-14)12(15)16/h1-3,6,10H,4-5,7-8H2,(H,15,16)/t10-/m0/s1
InChIKeyCSUXSPUXCRBQIF-JTQLQIEISA-N
XLogP2.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83980928
1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 115529626
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
1-[(3-chlorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 18089102
1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 24904650
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 166534947
3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 118760371
1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 46872742

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid (CID 28875744) is (3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(Cc2cccc(Cl)c2)C1.
What is the InChIKey of (3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CSUXSPUXCRBQIF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-11-3-1-2-9(6-11)7-14-5-4-10(8-14)12(15)16/h1-3,6,10H,4-5,7-8H2,(H,15,16)/t10-/m0/s1.
What are the key properties of (3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 239.70 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 28875744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).