tert-butyl N-[1-[cyanomethyl-(2-methylcyclopropyl)amino]-3-[5-[(2-fluorophenyl)methyl]-6-methoxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

C27H38FN5O4 — CID 143318941

About tert-butyl N-[1-[cyanomethyl-(2-methylcyclopropyl)amino]-3-[5-[(2-fluorophenyl)methyl]-6-methoxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-(2-methylcyclopropyl)amino]-3-[5-[(2-fluorophenyl)methyl]-6-methoxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 143318941) has the molecular formula C27H38FN5O4 and a molecular weight of 515.63 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-(2-methylcyclopropyl)amino]-3-[5-[(2-fluorophenyl)methyl]-6-methoxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-(2-methylcyclopropyl)amino]-3-[5-[(2-fluorophenyl)methyl]-6-methoxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 143318941
• Molecular Formula: C27H38FN5O4
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.29
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-(2-methylcyclopropyl)amino]-3-[5-[(2-fluorophenyl)methyl]-6-methoxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COC1C2CC(CN2CC(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C2CC2C)N1Cc1ccccc1F
• InChI: InChI=1S/C27H38FN5O4/c1-17-12-22(17)32(11-10-29)24(34)21(30-26(35)37-27(2,3)4)16-31-15-19-13-23(31)25(36-5)33(19)14-18-8-6-7-9-20(18)28/h6-9,17,19,21-23,25H,11-16H2,1-5H3,(H,30,35)
• InChIKey: FZMMYVJBJIZWND-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 98.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-(2-methylcyclopropyl)amino]-3-[5-[(2-fluorophenyl)methyl]-6-methoxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-(2-methylcyclopropyl)amino]-3-[5-[(2-fluorophenyl)methyl]-6-methoxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (CID 143318941) is tert-butyl N-[1-[cyanomethyl-(2-methylcyclopropyl)amino]-3-[5-[(2-fluorophenyl)methyl]-6-methoxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-(2-methylcyclopropyl)amino]-3-[5-[(2-fluorophenyl)methyl]-6-methoxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-(2-methylcyclopropyl)amino]-3-[5-[(2-fluorophenyl)methyl]-6-methoxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is COC1C2CC(CN2CC(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C2CC2C)N1Cc1ccccc1F.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-(2-methylcyclopropyl)amino]-3-[5-[(2-fluorophenyl)methyl]-6-methoxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is FZMMYVJBJIZWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN5O4/c1-17-12-22(17)32(11-10-29)24(34)21(30-26(35)37-27(2,3)4)16-31-15-19-13-23(31)25(36-5)33(19)14-18-8-6-7-9-20(18)28/h6-9,17,19,21-23,25H,11-16H2,1-5H3,(H,30,35).

What are the key properties of tert-butyl N-[1-[cyanomethyl-(2-methylcyclopropyl)amino]-3-[5-[(2-fluorophenyl)methyl]-6-methoxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-(2-methylcyclopropyl)amino]-3-[5-[(2-fluorophenyl)methyl]-6-methoxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 515.63 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyanomethyl-(2-methylcyclopropyl)amino]-3-[5-[(2-fluorophenyl)methyl]-6-methoxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 143318941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).