(2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid

C15H18ClNO4 — CID 119365846

IUPAC(2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(OC(C)C(=O)N2CCC[C@H]2C(=O)O)ccc1Cl
InChIInChI=1S/C15H18ClNO4/c1-9-8-11(5-6-12(9)16)21-10(2)14(18)17-7-3-4-13(17)15(19)20/h5-6,8,10,13H,3-4,7H2,1-2H3,(H,19,20)/t10?,13-/m0/s1
InChIKeyUKYDDKPWPULEOE-HQVZTVAUSA-N
MW311.77 g/mol
LogP2.49
Rot. Bonds4

About (2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365846) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is (2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119365846
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Name(2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(OC(C)C(=O)N2CCC[C@H]2C(=O)O)ccc1Cl
InChIInChI=1S/C15H18ClNO4/c1-9-8-11(5-6-12(9)16)21-10(2)14(18)17-7-3-4-13(17)15(19)20/h5-6,8,10,13H,3-4,7H2,1-2H3,(H,19,20)/t10?,13-/m0/s1
InChIKeyUKYDDKPWPULEOE-HQVZTVAUSA-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-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365437
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one
CID 119633499
1-[2-(4-chlorophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239854
(2S)-1-[(2S)-2-(3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 92920729
1-[2-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239889
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
CID 119436728
(2R)-1-[2-(3-acetylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372078
(2S)-1-[2-(3-fluorophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 66263133
1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 119176168
2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 111434137
(2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 68540806
ethyl (2S)-1-[2-(4-hydroxyphenoxy)propanoyl]pyrrolidine-2-carboxylate
CID 141452248

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid (CID 119365846) is (2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid is Cc1cc(OC(C)C(=O)N2CCC[C@H]2C(=O)O)ccc1Cl.
What is the InChIKey of (2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UKYDDKPWPULEOE-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-9-8-11(5-6-12(9)16)21-10(2)14(18)17-7-3-4-13(17)15(19)20/h5-6,8,10,13H,3-4,7H2,1-2H3,(H,19,20)/t10?,13-/m0/s1.
What are the key properties of (2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(4-chloro-3-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-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).