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

C13H19NOS — CID 64591656

IUPAC2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C13H19NOS/c1-13(2,3)12(15)14-7-4-5-11(14)10-6-8-16-9-10/h6,8-9,11H,4-5,7H2,1-3H3
InChIKeyVWDLUSNCEWOCJC-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.46
Rot. Bonds1

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

2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one (PubChem CID 64591656) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one
PubChem CID64591656
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C13H19NOS/c1-13(2,3)12(15)14-7-4-5-11(14)10-6-8-16-9-10/h6,8-9,11H,4-5,7H2,1-3H3
InChIKeyVWDLUSNCEWOCJC-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-methyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one
CID 54871574
cyclopropyl-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94117667
1-(2-thiophen-3-ylpiperidin-1-yl)ethanone
CID 102544384
2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid
CID 60948810
phenyl-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 60770024
piperidin-2-yl-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 54871703
cis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 124675357
4-methyl-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]pentan-1-one
CID 51948019
(4-bromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 42961741
methyl 5-oxo-5-(2-thiophen-3-ylpyrrolidin-1-yl)pentanoate
CID 86792913
tert-butyl N-[4-[2-oxo-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]phenyl]carbamate
CID 51949196
(3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 107980311

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one (CID 64591656) is 2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one is CC(C)(C)C(=O)N1CCCC1c1ccsc1.
What is the InChIKey of 2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one?
The InChIKey is VWDLUSNCEWOCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-13(2,3)12(15)14-7-4-5-11(14)10-6-8-16-9-10/h6,8-9,11H,4-5,7H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one?
2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one has a molecular weight of 237.37 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 64591656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).