(1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H12F3NO3 — CID 50938516

IUPAC(1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)Nc2ccc(F)c(F)c2F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H12F3NO3/c16-8-3-4-9(13(18)12(8)17)19-14(20)10-6-1-2-7(5-6)11(10)15(21)22/h1-4,6-7,10-11H,5H2,(H,19,20)(H,21,22)/t6-,7+,10+,11+/m0/s1
InChIKeyLMJMKTJBFNFKMO-AMDBMLIDSA-N
MW311.26 g/mol
LogP2.57
Rot. Bonds3

About (1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 50938516) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID50938516
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Name(1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)Nc2ccc(F)c(F)c2F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H12F3NO3/c16-8-3-4-9(13(18)12(8)17)19-14(20)10-6-1-2-7(5-6)11(10)15(21)22/h1-4,6-7,10-11H,5H2,(H,19,20)(H,21,22)/t6-,7+,10+,11+/m0/s1
InChIKeyLMJMKTJBFNFKMO-AMDBMLIDSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11880219
3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2885929
(1R,2S,3R,4R)-3-[(2,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152603
(1R,2R,3R,4R)-3-[(3,4-difluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712093
3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6470679
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6542598
(1R,2S,3R,4S)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863612
(1R,2S,3S,4R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98287439
(1R,2S,3S,4R)-3-[(5-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390508
(1R,2S,3R,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390351
(1R,2R,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124581110
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 50938516) is (1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@H]1[C@H](C(=O)Nc2ccc(F)c(F)c2F)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is LMJMKTJBFNFKMO-AMDBMLIDSA-N. The full InChI is InChI=1S/C15H12F3NO3/c16-8-3-4-9(13(18)12(8)17)19-14(20)10-6-1-2-7(5-6)11(10)15(21)22/h1-4,6-7,10-11H,5H2,(H,19,20)(H,21,22)/t6-,7+,10+,11+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 311.26 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 50938516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).