ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate

C23H31N3O7S — CID 93053135

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

ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 93053135) has the molecular formula C23H31N3O7S and a molecular weight of 493.58 g/mol. Its IUPAC name is ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate
• PubChem CID: 93053135
• Molecular Formula: C23H31N3O7S
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.19
• IUPAC Name: ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)C2)CC1
• InChI: InChI=1S/C23H31N3O7S/c1-3-32-23(29)16-6-9-25(10-7-16)22(28)17-5-4-8-26(13-17)34(30,31)20-12-19-18(11-15(20)2)24-21(27)14-33-19/h11-12,16-17H,3-10,13-14H2,1-2H3,(H,24,27)/t17-/m1/s1
• InChIKey: AQEQFDZKXIZEAC-QGZVFWFLSA-N
• XLogP: 1.53
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate (CID 93053135) is ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)C2)CC1.

What is the InChIKey of ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate?

The InChIKey is AQEQFDZKXIZEAC-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H31N3O7S/c1-3-32-23(29)16-6-9-25(10-7-16)22(28)17-5-4-8-26(13-17)34(30,31)20-12-19-18(11-15(20)2)24-21(27)14-33-19/h11-12,16-17H,3-10,13-14H2,1-2H3,(H,24,27)/t17-/m1/s1.

What are the key properties of ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate?

ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 93053135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).