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

C14H14FNO4 — CID 6359767

IUPAC(1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2cccc(F)c2)[C@H]2CC[C@H]1O2
InChIInChI=1S/C14H14FNO4/c15-7-2-1-3-8(6-7)16-13(17)11-9-4-5-10(20-9)12(11)14(18)19/h1-3,6,9-12H,4-5H2,(H,16,17)(H,18,19)/t9-,10-,11+,12+/m1/s1
InChIKeyOASYZVWDOZKCAW-WYUUTHIRSA-N
MW279.27 g/mol
LogP1.64
Rot. Bonds3

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

(1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 6359767) has the molecular formula C14H14FNO4 and a molecular weight of 279.27 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID6359767
Molecular FormulaC14H14FNO4
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Name(1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2cccc(F)c2)[C@H]2CC[C@H]1O2
InChIInChI=1S/C14H14FNO4/c15-7-2-1-3-8(6-7)16-13(17)11-9-4-5-10(20-9)12(11)14(18)19/h1-3,6,9-12H,4-5H2,(H,16,17)(H,18,19)/t9-,10-,11+,12+/m1/s1
InChIKeyOASYZVWDOZKCAW-WYUUTHIRSA-N
XLogP1.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1R,2R,3R,4S)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 2166755
(1R,2S,3S,4R)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124535972
(1S,2R,3R,4S)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98211961
(1S,2R,3S,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922432
(1R,2R,3R,4S)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 1223401
(1S,2R,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11871833
(1R,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579476
(1R,2R,3S,4S)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557756
3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 17379130
(1R,4R)-3-[(3-ethynylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 24987817
3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4047068
3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887460

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 6359767) is (1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)Nc2cccc(F)c2)[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is OASYZVWDOZKCAW-WYUUTHIRSA-N. The full InChI is InChI=1S/C14H14FNO4/c15-7-2-1-3-8(6-7)16-13(17)11-9-4-5-10(20-9)12(11)14(18)19/h1-3,6,9-12H,4-5H2,(H,16,17)(H,18,19)/t9-,10-,11+,12+/m1/s1.
What are the key properties of (1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 279.27 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 6359767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).