ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate

C16H20N2O6S — CID 26873741

IUPACethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)C1
InChIInChI=1S/C16H20N2O6S/c1-2-23-16(20)11-4-3-7-18(9-11)25(21,22)12-5-6-14-13(8-12)17-15(19)10-24-14/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,17,19)/t11-/m1/s1
InChIKeyODDKJDLWEQZTTA-LLVKDONJSA-N
MW368.41 g/mol
LogP0.98
Rot. Bonds4

About ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate (PubChem CID 26873741) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
PubChem CID26873741
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Nameethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)C1
InChIInChI=1S/C16H20N2O6S/c1-2-23-16(20)11-4-3-7-18(9-11)25(21,22)12-5-6-14-13(8-12)17-15(19)10-24-14/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,17,19)/t11-/m1/s1
InChIKeyODDKJDLWEQZTTA-LLVKDONJSA-N
XLogP0.98
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 22548275
6-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92870844
(3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92870785
(3R)-N-ethyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92870758
6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 107225159
N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329309
ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate
CID 93053135
ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidine-3-carboxylate
CID 6930883
N-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329298
1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 46329328
N-(furan-2-ylmethyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329256
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate (CID 26873741) is ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)C1.
What is the InChIKey of ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate?
The InChIKey is ODDKJDLWEQZTTA-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-2-23-16(20)11-4-3-7-18(9-11)25(21,22)12-5-6-14-13(8-12)17-15(19)10-24-14/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,17,19)/t11-/m1/s1.
What are the key properties of ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate has a molecular weight of 368.41 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 26873741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).