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

C16H20N2O4 — CID 69411820

IUPAC4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid
SMILESCN1C(=O)COc2c(CC3CCN(C(=O)O)CC3)cccc21
InChIInChI=1S/C16H20N2O4/c1-17-13-4-2-3-12(15(13)22-10-14(17)19)9-11-5-7-18(8-6-11)16(20)21/h2-4,11H,5-10H2,1H3,(H,20,21)
InChIKeyMUFJHRFPGPWNMM-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.97
Rot. Bonds2

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

4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid (PubChem CID 69411820) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid
PubChem CID69411820
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid
SMILESCN1C(=O)COc2c(CC3CCN(C(=O)O)CC3)cccc21
InChIInChI=1S/C16H20N2O4/c1-17-13-4-2-3-12(15(13)22-10-14(17)19)9-11-5-7-18(8-6-11)16(20)21/h2-4,11H,5-10H2,1H3,(H,20,21)
InChIKeyMUFJHRFPGPWNMM-UHFFFAOYSA-N
XLogP1.97
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid (CID 69411820) is 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid is CN1C(=O)COc2c(CC3CCN(C(=O)O)CC3)cccc21.
What is the InChIKey of 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid?
The InChIKey is MUFJHRFPGPWNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-17-13-4-2-3-12(15(13)22-10-14(17)19)9-11-5-7-18(8-6-11)16(20)21/h2-4,11H,5-10H2,1H3,(H,20,21).
What are the key properties of 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid?
4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69411820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).