(3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol

C18H24INO2 — CID 87682491

IUPAC(3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol
SMILESCCC(=NOC)[C@H]1[C@H](c2ccc(I)cc2)CC2CC(O)[C@@H]1C2
InChIInChI=1S/C18H24INO2/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/h4-7,11,14-15,17-18,21H,3,8-10H2,1-2H3/t11?,14-,15-,17?,18-/m0/s1
InChIKeyFOKNVOSQQLRQNZ-UUSPXZDNSA-N
MW413.30 g/mol
LogP4.19
Rot. Bonds4

About (3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol

(3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol (PubChem CID 87682491) has the molecular formula C18H24INO2 and a molecular weight of 413.30 g/mol. Its IUPAC name is (3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol.

Molecular Properties

Compound Name(3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol
PubChem CID87682491
Molecular FormulaC18H24INO2
Molecular Weight413.30 g/mol
Exact Mass413.09
IUPAC Name(3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol
SMILESCCC(=NOC)[C@H]1[C@H](c2ccc(I)cc2)CC2CC(O)[C@@H]1C2
InChIInChI=1S/C18H24INO2/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/h4-7,11,14-15,17-18,21H,3,8-10H2,1-2H3/t11?,14-,15-,17?,18-/m0/s1
InChIKeyFOKNVOSQQLRQNZ-UUSPXZDNSA-N
XLogP4.19
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol?
The IUPAC name of (3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol (CID 87682491) is (3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol.
What is the SMILES notation for (3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol?
The canonical SMILES for (3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol is CCC(=NOC)[C@H]1[C@H](c2ccc(I)cc2)CC2CC(O)[C@@H]1C2.
What is the InChIKey of (3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol?
The InChIKey is FOKNVOSQQLRQNZ-UUSPXZDNSA-N. The full InChI is InChI=1S/C18H24INO2/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/h4-7,11,14-15,17-18,21H,3,8-10H2,1-2H3/t11?,14-,15-,17?,18-/m0/s1.
What are the key properties of (3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol?
(3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol has a molecular weight of 413.30 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 87682491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).