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

C15H18N2O6S — CID 92863909

IUPAC(3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid
SMILESC[C@H]1Oc2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)O)C3)cc2NC1=O
InChIInChI=1S/C15H18N2O6S/c1-9-14(18)16-12-7-11(4-5-13(12)23-9)24(21,22)17-6-2-3-10(8-17)15(19)20/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,16,18)(H,19,20)/t9-,10-/m1/s1
InChIKeyKGEXXCRLFSLOSR-NXEZZACHSA-N
MW354.38 g/mol
LogP0.89
Rot. Bonds3

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

(3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid (PubChem CID 92863909) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is (3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid
PubChem CID92863909
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name(3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid
SMILESC[C@H]1Oc2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)O)C3)cc2NC1=O
InChIInChI=1S/C15H18N2O6S/c1-9-14(18)16-12-7-11(4-5-13(12)23-9)24(21,22)17-6-2-3-10(8-17)15(19)20/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,16,18)(H,19,20)/t9-,10-/m1/s1
InChIKeyKGEXXCRLFSLOSR-NXEZZACHSA-N
XLogP0.89
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 ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-N-(3,4-dimethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide
CID 99734759
N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329347
(3S)-N-(2-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide
CID 93043372
(3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
CID 93043381
(3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid
CID 28819887
(2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 124854790
(2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 98745680
(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 93053493
(2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 98745648
2-chloro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 43014031
N-(4-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068480
N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068562

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid (CID 92863909) is (3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid is C[C@H]1Oc2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)O)C3)cc2NC1=O.
What is the InChIKey of (3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid?
The InChIKey is KGEXXCRLFSLOSR-NXEZZACHSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-9-14(18)16-12-7-11(4-5-13(12)23-9)24(21,22)17-6-2-3-10(8-17)15(19)20/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,16,18)(H,19,20)/t9-,10-/m1/s1.
What are the key properties of (3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid?
(3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid has a molecular weight of 354.38 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 92863909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).