benzyl N-[2-[2-[[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]oxymethyl]phenoxy]ethyl]carbamate

C28H34N4O7 — CID 171100405

About benzyl N-[2-[2-[[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]oxymethyl]phenoxy]ethyl]carbamate

benzyl N-[2-[2-[[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]oxymethyl]phenoxy]ethyl]carbamate (PubChem CID 171100405) has the molecular formula C28H34N4O7 and a molecular weight of 538.60 g/mol. Its IUPAC name is benzyl N-[2-[2-[[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]oxymethyl]phenoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[2-[[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]oxymethyl]phenoxy]ethyl]carbamate
• PubChem CID: 171100405
• Molecular Formula: C28H34N4O7
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.24
• IUPAC Name: benzyl N-[2-[2-[[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]oxymethyl]phenoxy]ethyl]carbamate
• SMILES: O=C1CO[C@H]2CCN(C(=O)N3CC(OCc4ccccc4OCCNC(=O)OCc4ccccc4)C3)C[C@H]2N1
• InChI: InChI=1S/C28H34N4O7/c33-26-19-38-25-10-12-31(16-23(25)30-26)28(35)32-14-22(15-32)37-18-21-8-4-5-9-24(21)36-13-11-29-27(34)39-17-20-6-2-1-3-7-20/h1-9,22-23,25H,10-19H2,(H,29,34)(H,30,33)/t23-,25+/m1/s1
• InChIKey: JCMLWLOBWGNPIA-NOZRDPDXSA-N
• XLogP: 1.90
• TPSA: 118.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]oxymethyl]phenoxy]ethyl]carbamate?

The IUPAC name of benzyl N-[2-[2-[[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]oxymethyl]phenoxy]ethyl]carbamate (CID 171100405) is benzyl N-[2-[2-[[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]oxymethyl]phenoxy]ethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[2-[[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]oxymethyl]phenoxy]ethyl]carbamate?

The canonical SMILES for benzyl N-[2-[2-[[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]oxymethyl]phenoxy]ethyl]carbamate is O=C1CO[C@H]2CCN(C(=O)N3CC(OCc4ccccc4OCCNC(=O)OCc4ccccc4)C3)C[C@H]2N1.

What is the InChIKey of benzyl N-[2-[2-[[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]oxymethyl]phenoxy]ethyl]carbamate?

The InChIKey is JCMLWLOBWGNPIA-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H34N4O7/c33-26-19-38-25-10-12-31(16-23(25)30-26)28(35)32-14-22(15-32)37-18-21-8-4-5-9-24(21)36-13-11-29-27(34)39-17-20-6-2-1-3-7-20/h1-9,22-23,25H,10-19H2,(H,29,34)(H,30,33)/t23-,25+/m1/s1.

What are the key properties of benzyl N-[2-[2-[[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]oxymethyl]phenoxy]ethyl]carbamate?

benzyl N-[2-[2-[[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]oxymethyl]phenoxy]ethyl]carbamate has a molecular weight of 538.60 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[2-[[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]oxymethyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 171100405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).