(5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol

C18H22FNO2 — CID 87683549

IUPAC(5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol
SMILESCCC(=NOC)C1=C(c2ccc(F)cc2)CC2CC(O)[C@@H]1C2
InChIInChI=1S/C18H22FNO2/c1-3-16(20-22-2)18-14(12-4-6-13(19)7-5-12)8-11-9-15(18)17(21)10-11/h4-7,11,15,17,21H,3,8-10H2,1-2H3/t11?,15-,17?/m0/s1
InChIKeyBQPJMUYYOJSDIN-XNYLIXPXSA-N
MW303.38 g/mol
LogP3.78
Rot. Bonds4

About (5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol

(5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol (PubChem CID 87683549) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is (5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol.

Molecular Properties

Compound Name(5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol
PubChem CID87683549
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Name(5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol
SMILESCCC(=NOC)C1=C(c2ccc(F)cc2)CC2CC(O)[C@@H]1C2
InChIInChI=1S/C18H22FNO2/c1-3-16(20-22-2)18-14(12-4-6-13(19)7-5-12)8-11-9-15(18)17(21)10-11/h4-7,11,15,17,21H,3,8-10H2,1-2H3/t11?,15-,17?/m0/s1
InChIKeyBQPJMUYYOJSDIN-XNYLIXPXSA-N
XLogP3.78
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol
CID 87680007
4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]oct-3-en-6-ol
CID 173135193
(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol
CID 87682045
1-[(1R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine
CID 87680393
(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol
CID 87681461
(2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol
CID 87683804
(3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol
CID 87681573
(3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol
CID 87680531
(3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol
CID 87683971
N-methoxy-1-[(1R)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-imine
CID 87680448
(3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol
CID 87682491
1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
CID 87679700

Frequently Asked Questions

What is the IUPAC name of (5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol?
The IUPAC name of (5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol (CID 87683549) is (5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol.
What is the SMILES notation for (5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol?
The canonical SMILES for (5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol is CCC(=NOC)C1=C(c2ccc(F)cc2)CC2CC(O)[C@@H]1C2.
What is the InChIKey of (5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol?
The InChIKey is BQPJMUYYOJSDIN-XNYLIXPXSA-N. The full InChI is InChI=1S/C18H22FNO2/c1-3-16(20-22-2)18-14(12-4-6-13(19)7-5-12)8-11-9-15(18)17(21)10-11/h4-7,11,15,17,21H,3,8-10H2,1-2H3/t11?,15-,17?/m0/s1.
What are the key properties of (5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol?
(5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol has a molecular weight of 303.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol is sourced from PubChem (CID 87683549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).