1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid

C15H18ClNO4 — CID 102775203

IUPAC1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-9-6-7-17(13(9)15(19)20)14(18)10(2)21-12-5-3-4-11(16)8-12/h3-5,8-10,13H,6-7H2,1-2H3,(H,19,20)
InChIKeyVQURZSVPBWMPNZ-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.43
Rot. Bonds4

About 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid

1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102775203) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102775203
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-9-6-7-17(13(9)15(19)20)14(18)10(2)21-12-5-3-4-11(16)8-12/h3-5,8-10,13H,6-7H2,1-2H3,(H,19,20)
InChIKeyVQURZSVPBWMPNZ-UHFFFAOYSA-N
XLogP2.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-(Tert-butoxycarbonyl)-4-(3-chloro-phenoxy)-2-pyrrolidinecarboxylic acid
CID 26192607
(2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid
CID 54580821
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157390
(2S, 4S)-4-(3-Chloro-phenoxy)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 54581864
(2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 14036328
8-[2-(3-Chlorophenoxy)propanoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70744500
(2R)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 71914108
(2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 71914144
2-(3-Chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 2930618
2-(3-Chlorophenoxy)-1-[4-(2-methoxyethyl)piperidin-1-YL]propan-1-one
CID 53150815
(2S)-1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 71914143
(2R)-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922381

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102775203) is 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid is CC(Oc1cccc(Cl)c1)C(=O)N1CCC(C)C1C(=O)O.
What is the InChIKey of 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is VQURZSVPBWMPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-9-6-7-17(13(9)15(19)20)14(18)10(2)21-12-5-3-4-11(16)8-12/h3-5,8-10,13H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 311.76 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).