(2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid

C14H18ClNO2 — CID 57299733

IUPAC(2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1CCN(Cc2cccc(Cl)c2)[C@@H]1C(=O)O
InChIInChI=1S/C14H18ClNO2/c1-2-11-6-7-16(13(11)14(17)18)9-10-4-3-5-12(15)8-10/h3-5,8,11,13H,2,6-7,9H2,1H3,(H,17,18)/t11?,13-/m0/s1
InChIKeyABJOTCMLGUGRBG-YUZLPWPTSA-N
MW267.76 g/mol
LogP3.03
Rot. Bonds4

About (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid

(2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid (PubChem CID 57299733) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid
PubChem CID57299733
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1CCN(Cc2cccc(Cl)c2)[C@@H]1C(=O)O
InChIInChI=1S/C14H18ClNO2/c1-2-11-6-7-16(13(11)14(17)18)9-10-4-3-5-12(15)8-10/h3-5,8,11,13H,2,6-7,9H2,1H3,(H,17,18)/t11?,13-/m0/s1
InChIKeyABJOTCMLGUGRBG-YUZLPWPTSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
1-benzyl-3-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 138114242
[1-[(3-chlorophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788253
1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride
CID 156595749
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate
CID 133118121
1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784435
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784330
1-[(3-chlorophenyl)methyl]piperidine-2-carboxamide
CID 21105013
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one
CID 79406157

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid (CID 57299733) is (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid is CCC1CCN(Cc2cccc(Cl)c2)[C@@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is ABJOTCMLGUGRBG-YUZLPWPTSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-2-11-6-7-16(13(11)14(17)18)9-10-4-3-5-12(15)8-10/h3-5,8,11,13H,2,6-7,9H2,1H3,(H,17,18)/t11?,13-/m0/s1.
What are the key properties of (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid?
(2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 267.76 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57299733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).