1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid

C12H21NO3 — CID 116837759

IUPAC1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid
SMILESCC(C)(C)CCN1CCC(C(=O)O)CC1=O
InChIInChI=1S/C12H21NO3/c1-12(2,3)5-7-13-6-4-9(11(15)16)8-10(13)14/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyBOOVEAZUHLRSFB-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.75
Rot. Bonds3

About 1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid

1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid (PubChem CID 116837759) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid
PubChem CID116837759
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid
SMILESCC(C)(C)CCN1CCC(C(=O)O)CC1=O
InChIInChI=1S/C12H21NO3/c1-12(2,3)5-7-13-6-4-9(11(15)16)8-10(13)14/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyBOOVEAZUHLRSFB-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-hydroxy-3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid
CID 83192927
2-oxo-1-prop-2-enylpiperidine-4-carboxylic acid
CID 83636339
1-(3-methoxy-3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid
CID 103034262
1-[(2-methylphenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837741
1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid
CID 116837751
1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690461
1-(3,3-dimethylbutyl)azepan-2-one
CID 15031641
(3S)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 7583712
(3R)-5-oxo-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid
CID 29136485
5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid
CID 115515986
1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837745
1-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 83193064

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid (CID 116837759) is 1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid is CC(C)(C)CCN1CCC(C(=O)O)CC1=O.
What is the InChIKey of 1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid?
The InChIKey is BOOVEAZUHLRSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)5-7-13-6-4-9(11(15)16)8-10(13)14/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid?
1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid is sourced from PubChem (CID 116837759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).