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

C14H13FNO4- — CID 2166755

IUPAC(1R,2R,3R,4S)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(Nc1cccc(F)c1)[C@@H]1[C@@H](C(=O)[O-])[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)/p-1/t9-,10+,11-,12-/m0/s1
InChIKeyOASYZVWDOZKCAW-USZNOCQGSA-M
MW278.26 g/mol
LogP0.31
Rot. Bonds3

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

(1R,2R,3R,4S)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 2166755) has the molecular formula C14H13FNO4- and a molecular weight of 278.26 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID2166755
Molecular FormulaC14H13FNO4-
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name(1R,2R,3R,4S)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(Nc1cccc(F)c1)[C@@H]1[C@@H](C(=O)[O-])[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)/p-1/t9-,10+,11-,12-/m0/s1
InChIKeyOASYZVWDOZKCAW-USZNOCQGSA-M
XLogP0.31
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 6359767
(1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11894890
(1S,2R,3R,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11894891
(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11896543
(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 18557979
trans-(1S,2S)-2-[(3-fluorophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6592948
3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4047068
(1S,2R,3R,4S)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98211961
(1R,2S,3S,4R)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124535972
3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 17379130
(1S,2R,3S,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922432
(1R,5R)-N-(3-fluorophenyl)-3-azabicyclo[3.2.1]octane-8-carboxamide
CID 98779497

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1R,2R,3R,4S)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 2166755) is (1R,2R,3R,4S)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1R,2R,3R,4S)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1R,2R,3R,4S)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is O=C(Nc1cccc(F)c1)[C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,2R,3R,4S)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is OASYZVWDOZKCAW-USZNOCQGSA-M. 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)/p-1/t9-,10+,11-,12-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
(1R,2R,3R,4S)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 278.26 g/mol, XLogP of 0.31, 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-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 2166755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).