(2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol

C17H23FN2O2 — CID 87683804

IUPAC(2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol
SMILESCCC(=NOC)[C@H]1[C@H](c2ccc(F)cc2)CC2CC(O)N1C2
InChIInChI=1S/C17H23FN2O2/c1-3-15(19-22-2)17-14(12-4-6-13(18)7-5-12)8-11-9-16(21)20(17)10-11/h4-7,11,14,16-17,21H,3,8-10H2,1-2H3/t11?,14-,16?,17+/m0/s1
InChIKeyXQJAECQNSIUBPJ-VJQSAAMYSA-N
MW306.38 g/mol
LogP2.73
Rot. Bonds4

About (2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol

(2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol (PubChem CID 87683804) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is (2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol.

Molecular Properties

Compound Name(2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol
PubChem CID87683804
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name(2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol
SMILESCCC(=NOC)[C@H]1[C@H](c2ccc(F)cc2)CC2CC(O)N1C2
InChIInChI=1S/C17H23FN2O2/c1-3-15(19-22-2)17-14(12-4-6-13(18)7-5-12)8-11-9-16(21)20(17)10-11/h4-7,11,14,16-17,21H,3,8-10H2,1-2H3/t11?,14-,16?,17+/m0/s1
InChIKeyXQJAECQNSIUBPJ-VJQSAAMYSA-N
XLogP2.73
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol?
The IUPAC name of (2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol (CID 87683804) is (2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol.
What is the SMILES notation for (2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol?
The canonical SMILES for (2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol is CCC(=NOC)[C@H]1[C@H](c2ccc(F)cc2)CC2CC(O)N1C2.
What is the InChIKey of (2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol?
The InChIKey is XQJAECQNSIUBPJ-VJQSAAMYSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-3-15(19-22-2)17-14(12-4-6-13(18)7-5-12)8-11-9-16(21)20(17)10-11/h4-7,11,14,16-17,21H,3,8-10H2,1-2H3/t11?,14-,16?,17+/m0/s1.
What are the key properties of (2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol?
(2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol has a molecular weight of 306.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol is sourced from PubChem (CID 87683804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).