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

C15H18ClNO4 — CID 129369041

IUPAC(3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)CCOc2ccccc2Cl)C1
InChIInChI=1S/C15H18ClNO4/c1-15(14(19)20)7-8-17(10-15)13(18)6-9-21-12-5-3-2-4-11(12)16/h2-5H,6-10H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeySEOXZRWSLOSNFO-HNNXBMFYSA-N
MW311.76 g/mol
LogP2.43
Rot. Bonds5

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

(3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 129369041) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is (3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID129369041
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name(3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)CCOc2ccccc2Cl)C1
InChIInChI=1S/C15H18ClNO4/c1-15(14(19)20)7-8-17(10-15)13(18)6-9-21-12-5-3-2-4-11(12)16/h2-5H,6-10H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeySEOXZRWSLOSNFO-HNNXBMFYSA-N
XLogP2.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

(3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696669
1-[2-(2-chloro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146259
3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 119256206
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63146290
(3R)-1-[(3S)-3-(2-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686206
(3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124692495
1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146320
3-(2-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119539606
1-[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257347
1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146439
3-methyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119256480

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 129369041) is (3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)CCOc2ccccc2Cl)C1.
What is the InChIKey of (3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SEOXZRWSLOSNFO-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-15(14(19)20)7-8-17(10-15)13(18)6-9-21-12-5-3-2-4-11(12)16/h2-5H,6-10H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 311.76 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129369041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).