3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one

C13H18ClNOS — CID 63679619

IUPAC3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
SMILESCC(C)(CCl)C(=O)N1CCCC1c1cccs1
InChIInChI=1S/C13H18ClNOS/c1-13(2,9-14)12(16)15-7-3-5-10(15)11-6-4-8-17-11/h4,6,8,10H,3,5,7,9H2,1-2H3
InChIKeyMNHWCBFEPBYDAN-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.68
Rot. Bonds3

About 3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one

3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one (PubChem CID 63679619) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
PubChem CID63679619
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
SMILESCC(C)(CCl)C(=O)N1CCCC1c1cccs1
InChIInChI=1S/C13H18ClNOS/c1-13(2,9-14)12(16)15-7-3-5-10(15)11-6-4-8-17-11/h4,6,8,10H,3,5,7,9H2,1-2H3
InChIKeyMNHWCBFEPBYDAN-UHFFFAOYSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-2-ethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 115432019
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial
CID 145108412
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78963103
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one
CID 121191370
2-(2-chloroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51199463
(E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid
CID 54874829
2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 60953082

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one (CID 63679619) is 3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one is CC(C)(CCl)C(=O)N1CCCC1c1cccs1.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one?
The InChIKey is MNHWCBFEPBYDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-13(2,9-14)12(16)15-7-3-5-10(15)11-6-4-8-17-11/h4,6,8,10H,3,5,7,9H2,1-2H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one?
3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one has a molecular weight of 271.81 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 63679619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).