(3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid

C15H17Cl2NO4 — CID 120953063

IUPAC(3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(Oc1cccc(Cl)c1Cl)C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C15H17Cl2NO4/c1-8-6-18(7-10(8)15(20)21)14(19)9(2)22-12-5-3-4-11(16)13(12)17/h3-5,8-10H,6-7H2,1-2H3,(H,20,21)/t8-,9?,10-/m1/s1
InChIKeyQZHSOOOIUKEZMO-RCAUJQPQSA-N
MW346.21 g/mol
LogP2.94
Rot. Bonds4

About (3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120953063) has the molecular formula C15H17Cl2NO4 and a molecular weight of 346.21 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120953063
Molecular FormulaC15H17Cl2NO4
Molecular Weight346.21 g/mol
Exact Mass345.05
IUPAC Name(3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(Oc1cccc(Cl)c1Cl)C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C15H17Cl2NO4/c1-8-6-18(7-10(8)15(20)21)14(19)9(2)22-12-5-3-4-11(16)13(12)17/h3-5,8-10H,6-7H2,1-2H3,(H,20,21)/t8-,9?,10-/m1/s1
InChIKeyQZHSOOOIUKEZMO-RCAUJQPQSA-N
XLogP2.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950996
2-(2-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114680455
2-[1-[2-(2-chlorophenoxy)propanoyl]azetidin-3-yl]acetic acid
CID 64605835
2-(2,3-dichlorophenoxy)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249638
1-[2-(2-chlorophenoxy)propanoyl]-N-methylazetidine-3-carboxamide
CID 136532070
1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 76951701
N-[1-[2-(2,3-dichlorophenoxy)propanoyl]piperidin-4-yl]benzenesulfonamide
CID 55690364
1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118284
2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56585922
(2R)-2-(2,3-dichlorophenoxy)propanamide
CID 7372370
2-(2-chlorophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417497
(2S)-2-(2,4-dichlorophenoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25405954

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120953063) is (3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid is CC(Oc1cccc(Cl)c1Cl)C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is QZHSOOOIUKEZMO-RCAUJQPQSA-N. The full InChI is InChI=1S/C15H17Cl2NO4/c1-8-6-18(7-10(8)15(20)21)14(19)9(2)22-12-5-3-4-11(16)13(12)17/h3-5,8-10H,6-7H2,1-2H3,(H,20,21)/t8-,9?,10-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 346.21 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).