(2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid

C15H18ClNO4 — CID 119365437

IUPAC(2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(Cl)c(OC(C)C(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C15H18ClNO4/c1-9-5-6-11(16)13(8-9)21-10(2)14(18)17-7-3-4-12(17)15(19)20/h5-6,8,10,12H,3-4,7H2,1-2H3,(H,19,20)/t10?,12-/m0/s1
InChIKeyZQTZPIKEGUMQCC-KFJBMODSSA-N
MW311.77 g/mol
LogP2.49
Rot. Bonds4

About (2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365437) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is (2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119365437
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Name(2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(Cl)c(OC(C)C(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C15H18ClNO4/c1-9-5-6-11(16)13(8-9)21-10(2)14(18)17-7-3-4-12(17)15(19)20/h5-6,8,10,12H,3-4,7H2,1-2H3,(H,19,20)/t10?,12-/m0/s1
InChIKeyZQTZPIKEGUMQCC-KFJBMODSSA-N
XLogP2.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365846
(2S)-1-[(2S)-2-(3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 92920729
(2R)-1-[2-(2-chloro-5-methylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922094
1-[2-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239889
2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 55832597
(2S)-1-(4-aminopiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 39416084
1-[2-(4-chlorophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239854
1-(4-aminopiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 119376206
1-[2-(2-chlorophenoxy)propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134043271
1-(4-benzoylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 55823679
(2R)-1-[2-(3-acetylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372078
(2R)-4-[(2S)-2-(2-chloro-5-methylphenoxy)propanoyl]morpholine-2-carboxylic acid
CID 129468435

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid (CID 119365437) is (2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(Cl)c(OC(C)C(=O)N2CCC[C@H]2C(=O)O)c1.
What is the InChIKey of (2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZQTZPIKEGUMQCC-KFJBMODSSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-9-5-6-11(16)13(8-9)21-10(2)14(18)17-7-3-4-12(17)15(19)20/h5-6,8,10,12H,3-4,7H2,1-2H3,(H,19,20)/t10?,12-/m0/s1.
What are the key properties of (2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 311.77 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).