(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol

C18H21Cl2NO2 — CID 87682045

IUPAC(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol
SMILESCCC(=NOC)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@H]1C2
InChIInChI=1S/C18H21Cl2NO2/c1-3-16(21-23-2)18-12(6-10-7-13(18)17(22)8-10)11-4-5-14(19)15(20)9-11/h4-5,9-10,13,17,22H,3,6-8H2,1-2H3/t10?,13-,17?/m1/s1
InChIKeyDHEMEXBSLGIJCK-OPEGHZNSSA-N
MW354.28 g/mol
LogP4.95
Rot. Bonds4

About (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol

(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol (PubChem CID 87682045) has the molecular formula C18H21Cl2NO2 and a molecular weight of 354.28 g/mol. Its IUPAC name is (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol.

Molecular Properties

Compound Name(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol
PubChem CID87682045
Molecular FormulaC18H21Cl2NO2
Molecular Weight354.28 g/mol
Exact Mass353.09
IUPAC Name(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol
SMILESCCC(=NOC)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@H]1C2
InChIInChI=1S/C18H21Cl2NO2/c1-3-16(21-23-2)18-12(6-10-7-13(18)17(22)8-10)11-4-5-14(19)15(20)9-11/h4-5,9-10,13,17,22H,3,6-8H2,1-2H3/t10?,13-,17?/m1/s1
InChIKeyDHEMEXBSLGIJCK-OPEGHZNSSA-N
XLogP4.95
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.95
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

(5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol
CID 87683549
(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol
CID 87681461
1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine
CID 87680169
(3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol
CID 87683783
methyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 18446766
(3R,4S,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-azabicyclo[3.2.1]octan-6-ol
CID 87680125
N-methoxy-1-[(1R)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-imine
CID 87680448
(5S)-3-(3,4-dichlorophenyl)-4-propyl-8-thiabicyclo[3.2.1]oct-3-en-6-ol
CID 90982947
3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol
CID 87885540
(5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol
CID 91049344
1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
CID 68930465
1-[(1R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine
CID 87680393

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol?
The IUPAC name of (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol (CID 87682045) is (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol.
What is the SMILES notation for (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol?
The canonical SMILES for (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol is CCC(=NOC)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@H]1C2.
What is the InChIKey of (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol?
The InChIKey is DHEMEXBSLGIJCK-OPEGHZNSSA-N. The full InChI is InChI=1S/C18H21Cl2NO2/c1-3-16(21-23-2)18-12(6-10-7-13(18)17(22)8-10)11-4-5-14(19)15(20)9-11/h4-5,9-10,13,17,22H,3,6-8H2,1-2H3/t10?,13-,17?/m1/s1.
What are the key properties of (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol?
(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol has a molecular weight of 354.28 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol is sourced from PubChem (CID 87682045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).