(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C17H18FNO3 — CID 98211115

IUPAC(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NCc2ccc(F)cc2)[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C17H18FNO3/c18-13-7-1-10(2-8-13)9-19-16(20)14-11-3-5-12(6-4-11)15(14)17(21)22/h1-3,5,7-8,11-12,14-15H,4,6,9H2,(H,19,20)(H,21,22)/t11-,12-,14-,15-/m0/s1
InChIKeyUSXPMSXORIYBAA-JURCDPSOSA-N
MW303.33 g/mol
LogP2.35
Rot. Bonds4

About (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 98211115) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID98211115
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Name(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NCc2ccc(F)cc2)[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C17H18FNO3/c18-13-7-1-10(2-8-13)9-19-16(20)14-11-3-5-12(6-4-11)15(14)17(21)22/h1-3,5,7-8,11-12,14-15H,4,6,9H2,(H,19,20)(H,21,22)/t11-,12-,14-,15-/m0/s1
InChIKeyUSXPMSXORIYBAA-JURCDPSOSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17379047
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 6466809
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6470275
(1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18555782
(1R,2S,3S,4S)-3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6593008
(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 125037446
3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119121716
cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
2-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792836
(1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922509
3-amino-N-[(4-fluorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119675800

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 98211115) is (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)NCc2ccc(F)cc2)[C@H]2C=C[C@H]1CC2.
What is the InChIKey of (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is USXPMSXORIYBAA-JURCDPSOSA-N. The full InChI is InChI=1S/C17H18FNO3/c18-13-7-1-10(2-8-13)9-19-16(20)14-11-3-5-12(6-4-11)15(14)17(21)22/h1-3,5,7-8,11-12,14-15H,4,6,9H2,(H,19,20)(H,21,22)/t11-,12-,14-,15-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 303.33 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 98211115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).