3-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide

C17H23ClN2O3 — CID 7548901

IUPAC3-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide
SMILESCCOc1ccc(N2C[C@@H](NC(=O)C(C)(C)CCl)CC2=O)cc1
InChIInChI=1S/C17H23ClN2O3/c1-4-23-14-7-5-13(6-8-14)20-10-12(9-15(20)21)19-16(22)17(2,3)11-18/h5-8,12H,4,9-11H2,1-3H3,(H,19,22)/t12-/m0/s1
InChIKeyIJXHNYIPOQITLX-LBPRGKRZSA-N
MW338.84 g/mol
LogP2.57
Rot. Bonds6

About 3-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide

3-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide (PubChem CID 7548901) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is 3-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide
PubChem CID7548901
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name3-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide
SMILESCCOc1ccc(N2C[C@@H](NC(=O)C(C)(C)CCl)CC2=O)cc1
InChIInChI=1S/C17H23ClN2O3/c1-4-23-14-7-5-13(6-8-14)20-10-12(9-15(20)21)19-16(22)17(2,3)11-18/h5-8,12H,4,9-11H2,1-3H3,(H,19,22)/t12-/m0/s1
InChIKeyIJXHNYIPOQITLX-LBPRGKRZSA-N
XLogP2.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 43971221
2-chloro-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 7548875
2-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 7548879
3-chloro-N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 43971031
methyl N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 43971090
4-ethoxy-N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971041
3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea
CID 7545527
1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545865
N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-ethoxybenzamide
CID 16822308
N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]pentanamide
CID 7548852
N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971034
N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 7255321

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide (CID 7548901) is 3-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide is CCOc1ccc(N2C[C@@H](NC(=O)C(C)(C)CCl)CC2=O)cc1.
What is the InChIKey of 3-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide?
The InChIKey is IJXHNYIPOQITLX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-4-23-14-7-5-13(6-8-14)20-10-12(9-15(20)21)19-16(22)17(2,3)11-18/h5-8,12H,4,9-11H2,1-3H3,(H,19,22)/t12-/m0/s1.
What are the key properties of 3-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide?
3-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide has a molecular weight of 338.84 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 7548901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).