6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid

C17H20N2O5 — CID 122113645

IUPAC6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid
SMILESCC1Oc2c(cccc2C(=O)N2CC(C(=O)O)CCC2C)NC1=O
InChIInChI=1S/C17H20N2O5/c1-9-6-7-11(17(22)23)8-19(9)16(21)12-4-3-5-13-14(12)24-10(2)15(20)18-13/h3-5,9-11H,6-8H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyQMWUGEXNAUXZBA-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.73
Rot. Bonds2

About 6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid

6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid (PubChem CID 122113645) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid
PubChem CID122113645
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid
SMILESCC1Oc2c(cccc2C(=O)N2CC(C(=O)O)CCC2C)NC1=O
InChIInChI=1S/C17H20N2O5/c1-9-6-7-11(17(22)23)8-19(9)16(21)12-4-3-5-13-14(12)24-10(2)15(20)18-13/h3-5,9-11H,6-8H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyQMWUGEXNAUXZBA-UHFFFAOYSA-N
XLogP1.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid
CID 125133068
8-(2,2-dimethylazetidine-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 71874564
(2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 129470978
8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride
CID 119487285
8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 120738417
(2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 97212972
1-(2-methoxypyridine-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083487
2-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-8-carboxamide
CID 110701815
1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113249
N,2-dimethyl-3-oxo-N-piperidin-4-yl-4H-1,4-benzoxazine-8-carboxamide;hydrochloride
CID 119444581
2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120879583
1-(2,5-dimethylfuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083917

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid (CID 122113645) is 6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid is CC1Oc2c(cccc2C(=O)N2CC(C(=O)O)CCC2C)NC1=O.
What is the InChIKey of 6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is QMWUGEXNAUXZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-9-6-7-11(17(22)23)8-19(9)16(21)12-4-3-5-13-14(12)24-10(2)15(20)18-13/h3-5,9-11H,6-8H2,1-2H3,(H,18,20)(H,22,23).
What are the key properties of 6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid?
6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122113645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).