(1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H11FNO4- — CID 18555003

IUPAC(1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1ccccc1F)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H12FNO4/c15-7-3-1-2-4-8(7)16-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-6,9-12H,(H,16,17)(H,18,19)/p-1/t9-,10+,11-,12-/m0/s1
InChIKeyXOOKKNOBOAZHCF-USZNOCQGSA-M
MW276.24 g/mol
LogP0.08
Rot. Bonds3

About (1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18555003) has the molecular formula C14H11FNO4- and a molecular weight of 276.24 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18555003
Molecular FormulaC14H11FNO4-
Molecular Weight276.24 g/mol
Exact Mass276.07
IUPAC Name(1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1ccccc1F)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H12FNO4/c15-7-3-1-2-4-8(7)16-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-6,9-12H,(H,16,17)(H,18,19)/p-1/t9-,10+,11-,12-/m0/s1
InChIKeyXOOKKNOBOAZHCF-USZNOCQGSA-M
XLogP0.08
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,3S,4R)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11902694
(1R,2R,3R,4S)-3-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389981
(1S,2R,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11860250
(1S,2R,3R,4R)-3-[(2-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11889995
(1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389962
(1S,2R,3R,4S)-3-[(2-iodophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98296972
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869104
(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11869095
(1S,2R,3R,4R)-3-[(2-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895727
3-[(2-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4205745
(1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98100559
(1R,2S,3S,4R)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124719476

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18555003) is (1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(Nc1ccccc1F)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XOOKKNOBOAZHCF-USZNOCQGSA-M. The full InChI is InChI=1S/C14H12FNO4/c15-7-3-1-2-4-8(7)16-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-6,9-12H,(H,16,17)(H,18,19)/p-1/t9-,10+,11-,12-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 276.24 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18555003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).