2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid

C12H14ClNO3 — CID 82363503

IUPAC2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCNC1COc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c13-8-1-3-9(4-2-8)17-7-11-10(12(15)16)5-6-14-11/h1-4,10-11,14H,5-7H2,(H,15,16)
InChIKeyGJVHXCOAXWXKJI-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.78
Rot. Bonds4

About 2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid

2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 82363503) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid
PubChem CID82363503
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCNC1COc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c13-8-1-3-9(4-2-8)17-7-11-10(12(15)16)5-6-14-11/h1-4,10-11,14H,5-7H2,(H,15,16)
InChIKeyGJVHXCOAXWXKJI-UHFFFAOYSA-N
XLogP1.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 7141550
(3S)-2-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 17389652
(3S)-2-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 17389651
[2-(phenoxymethyl)pyrrolidin-3-yl]methanol
CID 56975275
(2S,3S)-2-ethylpyrrolidine-3-carboxylic acid
CID 95993864
2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974426
[(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate
CID 174553260
N-[2-(4-chlorophenoxy)ethyl]-N,4-dimethylpiperidine-2-carboxamide
CID 114423293
(3R)-2-(2-amino-2-oxoethyl)pyrrolidine-3-carboxylic acid
CID 66899489
(2S)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 67172570
1-(4-chlorophenoxy)-3-cyclopentylpropan-2-one
CID 105092134
2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81426221

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid (CID 82363503) is 2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCNC1COc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GJVHXCOAXWXKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-8-1-3-9(4-2-8)17-7-11-10(12(15)16)5-6-14-11/h1-4,10-11,14H,5-7H2,(H,15,16).
What are the key properties of 2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid?
2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 255.70 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82363503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).