tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate

C27H31ClFN3O4 — CID 58946737

About tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate

tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate (PubChem CID 58946737) has the molecular formula C27H31ClFN3O4 and a molecular weight of 516.01 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate
• PubChem CID: 58946737
• Molecular Formula: C27H31ClFN3O4
• Molecular Weight: 516.01 g/mol
• Exact Mass: 515.20
• IUPAC Name: tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CC2COCC(C1)N2Cc1ccc(F)cc1
• InChI: InChI=1S/C27H31ClFN3O4/c1-27(2,3)36-26(34)30-24-12-20(28)8-6-19(24)7-11-25(33)31-14-22-16-35-17-23(15-31)32(22)13-18-4-9-21(29)10-5-18/h4-12,22-23H,13-17H2,1-3H3,(H,30,34)/b11-7+
• InChIKey: FNEAZCRKHSBDJI-YRNVUSSQSA-N
• XLogP: 4.95
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.01
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate (CID 58946737) is tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CC2COCC(C1)N2Cc1ccc(F)cc1.

What is the InChIKey of tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate?

The InChIKey is FNEAZCRKHSBDJI-YRNVUSSQSA-N. The full InChI is InChI=1S/C27H31ClFN3O4/c1-27(2,3)36-26(34)30-24-12-20(28)8-6-19(24)7-11-25(33)31-14-22-16-35-17-23(15-31)32(22)13-18-4-9-21(29)10-5-18/h4-12,22-23H,13-17H2,1-3H3,(H,30,34)/b11-7+.

What are the key properties of tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate?

tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate has a molecular weight of 516.01 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate is sourced from PubChem (CID 58946737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).