(1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

C12H14FN3O — CID 90401251

IUPAC(1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@@]1(c2cc(N)ccc2F)N=C(N)O[C@H]2C[C@H]21
InChIInChI=1S/C12H14FN3O/c1-12(7-4-6(14)2-3-9(7)13)8-5-10(8)17-11(15)16-12/h2-4,8,10H,5,14H2,1H3,(H2,15,16)/t8-,10+,12+/m1/s1
InChIKeyMAQKTMHYKWOHLZ-QRTLGDNMSA-N
MW235.26 g/mol
LogP1.36
Rot. Bonds1

About (1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90401251) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is (1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID90401251
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name(1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@@]1(c2cc(N)ccc2F)N=C(N)O[C@H]2C[C@H]21
InChIInChI=1S/C12H14FN3O/c1-12(7-4-6(14)2-3-9(7)13)8-5-10(8)17-11(15)16-12/h2-4,8,10H,5,14H2,1H3,(H2,15,16)/t8-,10+,12+/m1/s1
InChIKeyMAQKTMHYKWOHLZ-QRTLGDNMSA-N
XLogP1.36
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.36
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 (1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90401251) is (1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is C[C@@]1(c2cc(N)ccc2F)N=C(N)O[C@H]2C[C@H]21.
What is the InChIKey of (1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is MAQKTMHYKWOHLZ-QRTLGDNMSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-12(7-4-6(14)2-3-9(7)13)8-5-10(8)17-11(15)16-12/h2-4,8,10H,5,14H2,1H3,(H2,15,16)/t8-,10+,12+/m1/s1.
What are the key properties of (1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 235.26 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 90401251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).