1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid

C12H19NO4 — CID 116837751

IUPAC1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CC2CCOCC2)C(=O)C1
InChIInChI=1S/C12H19NO4/c14-11-7-10(12(15)16)1-4-13(11)8-9-2-5-17-6-3-9/h9-10H,1-8H2,(H,15,16)
InChIKeyDVAHRTNPWQUMFZ-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.74
Rot. Bonds3

About 1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid

1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid (PubChem CID 116837751) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid
PubChem CID116837751
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CC2CCOCC2)C(=O)C1
InChIInChI=1S/C12H19NO4/c14-11-7-10(12(15)16)1-4-13(11)8-9-2-5-17-6-3-9/h9-10H,1-8H2,(H,15,16)
InChIKeyDVAHRTNPWQUMFZ-UHFFFAOYSA-N
XLogP0.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-oxo-1-prop-2-enylpiperidine-4-carboxylic acid
CID 83636339
1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid
CID 116837759
1-[2-(oxan-4-ylmethylsulfonylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 136533082
5-oxo-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 168690563
3-bromo-1-(oxan-4-ylmethyl)pyrrolidin-2-one
CID 63788760
5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-carboxylic acid
CID 168691313
1-[(2-methylphenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837741
2-(oxan-4-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 113252427
1-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 67032986
1-(cyclopropylmethyl)-6-oxopiperidine-3-carboxylic acid
CID 62303211
1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837745
1-[1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-2-carboxylic acid
CID 43356011

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid?
The IUPAC name of 1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid (CID 116837751) is 1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid?
The canonical SMILES for 1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid is O=C(O)C1CCN(CC2CCOCC2)C(=O)C1.
What is the InChIKey of 1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid?
The InChIKey is DVAHRTNPWQUMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c14-11-7-10(12(15)16)1-4-13(11)8-9-2-5-17-6-3-9/h9-10H,1-8H2,(H,15,16).
What are the key properties of 1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid?
1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-2-oxopiperidine-4-carboxylic acid is sourced from PubChem (CID 116837751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).