(1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H16FNO4 — CID 18555782

IUPAC(1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C15H16FNO4/c16-9-3-1-8(2-4-9)7-17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-4,10-13H,5-7H2,(H,17,18)(H,19,20)/t10-,11+,12-,13-/m0/s1
InChIKeyDQLLUVBHRLNJGL-RNJOBUHISA-N
MW293.29 g/mol
LogP1.32
Rot. Bonds4

About (1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18555782) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18555782
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Name(1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C15H16FNO4/c16-9-3-1-8(2-4-9)7-17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-4,10-13H,5-7H2,(H,17,18)(H,19,20)/t10-,11+,12-,13-/m0/s1
InChIKeyDQLLUVBHRLNJGL-RNJOBUHISA-N
XLogP1.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70879765
(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124578062
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,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98211115
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17379047
(1R,2R,3R,4S)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 1223401
(1S,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52944503
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99642307
(1S,2R,3R,4S)-3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98183284
(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 125037446
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 18555782) is (1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(NCc1ccc(F)cc1)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DQLLUVBHRLNJGL-RNJOBUHISA-N. The full InChI is InChI=1S/C15H16FNO4/c16-9-3-1-8(2-4-9)7-17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-4,10-13H,5-7H2,(H,17,18)(H,19,20)/t10-,11+,12-,13-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 293.29 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18555782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).