4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid

C15H18N2O4 — CID 69414379

IUPAC4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid
SMILESO=C1COc2c(CC3CCN(C(=O)O)CC3)cccc2N1
InChIInChI=1S/C15H18N2O4/c18-13-9-21-14-11(2-1-3-12(14)16-13)8-10-4-6-17(7-5-10)15(19)20/h1-3,10H,4-9H2,(H,16,18)(H,19,20)
InChIKeyQOIUAEREWOVXCC-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.95
Rot. Bonds2

About 4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid

4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid (PubChem CID 69414379) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid
PubChem CID69414379
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid
SMILESO=C1COc2c(CC3CCN(C(=O)O)CC3)cccc2N1
InChIInChI=1S/C15H18N2O4/c18-13-9-21-14-11(2-1-3-12(14)16-13)8-10-4-6-17(7-5-10)15(19)20/h1-3,10H,4-9H2,(H,16,18)(H,19,20)
InChIKeyQOIUAEREWOVXCC-UHFFFAOYSA-N
XLogP1.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid (CID 69414379) is 4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid is O=C1COc2c(CC3CCN(C(=O)O)CC3)cccc2N1.
What is the InChIKey of 4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid?
The InChIKey is QOIUAEREWOVXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-13-9-21-14-11(2-1-3-12(14)16-13)8-10-4-6-17(7-5-10)15(19)20/h1-3,10H,4-9H2,(H,16,18)(H,19,20).
What are the key properties of 4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid?
4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69414379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).