[(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid

C17H20F3N3O3 — CID 118232926

IUPAC[(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@@](c2cc(N)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C17H20F3N3O3/c1-16(2,3)23(15(24)25)14-22-17(13(19)20,10-7-12(10)26-14)9-6-8(21)4-5-11(9)18/h4-6,10,12-13H,7,21H2,1-3H3,(H,24,25)/t10-,12+,17+/m0/s1
InChIKeyMMQVBWFQUMVNEH-GSDQYQHOSA-N
MW371.36 g/mol
LogP3.42
Rot. Bonds2

About [(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid

[(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid (PubChem CID 118232926) has the molecular formula C17H20F3N3O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is [(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid
PubChem CID118232926
Molecular FormulaC17H20F3N3O3
Molecular Weight371.36 g/mol
Exact Mass371.15
IUPAC Name[(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@@](c2cc(N)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C17H20F3N3O3/c1-16(2,3)23(15(24)25)14-22-17(13(19)20,10-7-12(10)26-14)9-6-8(21)4-5-11(9)18/h4-6,10,12-13H,7,21H2,1-3H3,(H,24,25)/t10-,12+,17+/m0/s1
InChIKeyMMQVBWFQUMVNEH-GSDQYQHOSA-N
XLogP3.42
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid?
The IUPAC name of [(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid (CID 118232926) is [(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1=N[C@@](c2cc(N)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.
What is the InChIKey of [(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid?
The InChIKey is MMQVBWFQUMVNEH-GSDQYQHOSA-N. The full InChI is InChI=1S/C17H20F3N3O3/c1-16(2,3)23(15(24)25)14-22-17(13(19)20,10-7-12(10)26-14)9-6-8(21)4-5-11(9)18/h4-6,10,12-13H,7,21H2,1-3H3,(H,24,25)/t10-,12+,17+/m0/s1.
What are the key properties of [(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid?
[(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid has a molecular weight of 371.36 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 118232926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).