1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid

C17H20N2O5 — CID 39068831

IUPAC1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid
SMILESCc1ccc2c(c1)N(CC(=O)N1CCC(C(=O)O)CC1)CC(=O)O2
InChIInChI=1S/C17H20N2O5/c1-11-2-3-14-13(8-11)19(10-16(21)24-14)9-15(20)18-6-4-12(5-7-18)17(22)23/h2-3,8,12H,4-7,9-10H2,1H3,(H,22,23)
InChIKeyASNUKNVBYFQDPI-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.04
Rot. Bonds3

About 1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid

1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid (PubChem CID 39068831) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid
PubChem CID39068831
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid
SMILESCc1ccc2c(c1)N(CC(=O)N1CCC(C(=O)O)CC1)CC(=O)O2
InChIInChI=1S/C17H20N2O5/c1-11-2-3-14-13(8-11)19(10-16(21)24-14)9-15(20)18-6-4-12(5-7-18)17(22)23/h2-3,8,12H,4-7,9-10H2,1H3,(H,22,23)
InChIKeyASNUKNVBYFQDPI-UHFFFAOYSA-N
XLogP1.04
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzoxazin-2-one
CID 39068926
6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068899
6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one
CID 39068799
ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate
CID 39068993
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one
CID 39068783
6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one
CID 39068797
N,N-dimethyl-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39068928
7-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzoxazin-2-one
CID 39069249
N-(2-hydroxyethyl)-N-methyl-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39068916
N-cyclooctyl-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39061409
N-butyl-N-ethyl-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39068863
1-[2-(7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 75399691

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid (CID 39068831) is 1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid is Cc1ccc2c(c1)N(CC(=O)N1CCC(C(=O)O)CC1)CC(=O)O2.
What is the InChIKey of 1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid?
The InChIKey is ASNUKNVBYFQDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-11-2-3-14-13(8-11)19(10-16(21)24-14)9-15(20)18-6-4-12(5-7-18)17(22)23/h2-3,8,12H,4-7,9-10H2,1H3,(H,22,23).
What are the key properties of 1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid?
1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 39068831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).