4-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-1-one

C10H19NO2 — CID 178086217

IUPAC4-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCC(C)(CO)CC(=O)N1CCCC1
InChIInChI=1S/C10H19NO2/c1-10(2,8-12)7-9(13)11-5-3-4-6-11/h12H,3-8H2,1-2H3
InChIKeyNLWQRSZCUCMBDD-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.02
Rot. Bonds3

About 4-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-1-one

4-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 178086217) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 4-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-1-one
PubChem CID178086217
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name4-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCC(C)(CO)CC(=O)N1CCCC1
InChIInChI=1S/C10H19NO2/c1-10(2,8-12)7-9(13)11-5-3-4-6-11/h12H,3-8H2,1-2H3
InChIKeyNLWQRSZCUCMBDD-UHFFFAOYSA-N
XLogP1.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
5-hydroxy-5-methyl-1-pyrrolidin-1-ylhexan-1-one
CID 170029920
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
1-(azepan-1-yl)-3-hydroxypropan-1-one
CID 82111325
4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile
CID 131042021
5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 60699624
3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide
CID 167604312
5-[4-(2-methoxyacetyl)piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62933729
2-amino-1-piperidin-1-ylethanone;methanol
CID 142937104
ethane;1-pyrrolidin-1-ylbutan-1-one
CID 142223486
5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62935431
3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid
CID 62934719

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-1-one (CID 178086217) is 4-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-1-one is CC(C)(CO)CC(=O)N1CCCC1.
What is the InChIKey of 4-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is NLWQRSZCUCMBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-10(2,8-12)7-9(13)11-5-3-4-6-11/h12H,3-8H2,1-2H3.
What are the key properties of 4-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-1-one?
4-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 185.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 178086217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).