tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate

C18H22F2N4O4S — CID 140701880

About tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate

tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate (PubChem CID 140701880) has the molecular formula C18H22F2N4O4S and a molecular weight of 428.46 g/mol. Its IUPAC name is tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate
• PubChem CID: 140701880
• Molecular Formula: C18H22F2N4O4S
• Molecular Weight: 428.46 g/mol
• Exact Mass: 428.13
• IUPAC Name: tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@]12C[C@H]1[C@@](C)(c1cc([N+](=O)[O-])cc(F)c1F)N=C(N)S2
• InChI: InChI=1S/C18H22F2N4O4S/c1-16(2,3)28-15(25)22-8-18-7-12(18)17(4,23-14(21)29-18)10-5-9(24(26)27)6-11(19)13(10)20/h5-6,12H,7-8H2,1-4H3,(H2,21,23)(H,22,25)/t12-,17+,18+/m0/s1
• InChIKey: DOWDJGPGUBRKLI-JBBXEZCESA-N
• XLogP: 3.43
• TPSA: 119.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.46
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate (CID 140701880) is tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@]12C[C@H]1[C@@](C)(c1cc([N+](=O)[O-])cc(F)c1F)N=C(N)S2.

What is the InChIKey of tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate?

The InChIKey is DOWDJGPGUBRKLI-JBBXEZCESA-N. The full InChI is InChI=1S/C18H22F2N4O4S/c1-16(2,3)28-15(25)22-8-18-7-12(18)17(4,23-14(21)29-18)10-5-9(24(26)27)6-11(19)13(10)20/h5-6,12H,7-8H2,1-4H3,(H2,21,23)(H,22,25)/t12-,17+,18+/m0/s1.

What are the key properties of tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate?

tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate has a molecular weight of 428.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(1S,5S,6S)-3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]carbamate is sourced from PubChem (CID 140701880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).