(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid

C15H18N2O6S — CID 92863879

IUPAC(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)O)C1)OCC(=O)N2
InChIInChI=1S/C15H18N2O6S/c1-9-5-11-12(23-8-14(18)16-11)6-13(9)24(21,22)17-4-2-3-10(7-17)15(19)20/h5-6,10H,2-4,7-8H2,1H3,(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyWZCPBBOSXMEPRG-SNVBAGLBSA-N
MW354.38 g/mol
LogP0.81
Rot. Bonds3

About (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid

(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid (PubChem CID 92863879) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid
PubChem CID92863879
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)O)C1)OCC(=O)N2
InChIInChI=1S/C15H18N2O6S/c1-9-5-11-12(23-8-14(18)16-11)6-13(9)24(21,22)17-4-2-3-10(7-17)15(19)20/h5-6,10H,2-4,7-8H2,1H3,(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyWZCPBBOSXMEPRG-SNVBAGLBSA-N
XLogP0.81
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-N-cyclopentyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053120
(3S)-N-(3,5-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053218
(3R)-N-(2-methylbutan-2-yl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053243
(3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053226
N-[3-(azepan-1-yl)propyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764533
7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 50764478
(3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053111
N-(4-ethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764625
(3S)-N-butyl-N-ethyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053212
ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate
CID 93053135
(3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053279
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 50764467

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid (CID 92863879) is (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid is Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)O)C1)OCC(=O)N2.
What is the InChIKey of (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid?
The InChIKey is WZCPBBOSXMEPRG-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-9-5-11-12(23-8-14(18)16-11)6-13(9)24(21,22)17-4-2-3-10(7-17)15(19)20/h5-6,10H,2-4,7-8H2,1H3,(H,16,18)(H,19,20)/t10-/m1/s1.
What are the key properties of (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid?
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid has a molecular weight of 354.38 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 92863879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).