1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid

C16H20ClNO4 — CID 82183441

IUPAC1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(Cl)cc1C(=O)CCN1CCCC1C(=O)O
InChIInChI=1S/C16H20ClNO4/c1-2-22-15-6-5-11(17)10-12(15)14(19)7-9-18-8-3-4-13(18)16(20)21/h5-6,10,13H,2-4,7-9H2,1H3,(H,20,21)
InChIKeyPTDGZNVCUVOQDY-UHFFFAOYSA-N
MW325.79 g/mol
LogP2.86
Rot. Bonds7

About 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid

1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid (PubChem CID 82183441) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid
PubChem CID82183441
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(Cl)cc1C(=O)CCN1CCCC1C(=O)O
InChIInChI=1S/C16H20ClNO4/c1-2-22-15-6-5-11(17)10-12(15)14(19)7-9-18-8-3-4-13(18)16(20)21/h5-6,10,13H,2-4,7-9H2,1H3,(H,20,21)
InChIKeyPTDGZNVCUVOQDY-UHFFFAOYSA-N
XLogP2.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-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

1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 82073151
1-(5-chloro-2-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82051123
1-(5-chloro-2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 82051122
1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid
CID 82183567
1-(5-chloro-2-ethoxyphenyl)-2-piperidin-1-ylethanone
CID 82051125
(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 167816033
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 82183436
1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 122099678
1-(5-chloro-2-ethoxyphenyl)-2-morpholin-4-ylethanone
CID 82051126
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3951924
1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3535700

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid (CID 82183441) is 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid is CCOc1ccc(Cl)cc1C(=O)CCN1CCCC1C(=O)O.
What is the InChIKey of 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PTDGZNVCUVOQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-2-22-15-6-5-11(17)10-12(15)14(19)7-9-18-8-3-4-13(18)16(20)21/h5-6,10,13H,2-4,7-9H2,1H3,(H,20,21).
What are the key properties of 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid has a molecular weight of 325.79 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82183441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).