(1R,2R,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H11F2NO4 — CID 124716275

IUPAC(1R,2R,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2ccc(F)c(F)c2)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C14H11F2NO4/c15-7-2-1-6(5-8(7)16)17-13(18)11-9-3-4-10(21-9)12(11)14(19)20/h1-5,9-12H,(H,17,18)(H,19,20)/t9-,10-,11-,12+/m1/s1
InChIKeyRAUJJXSCNLQUIA-KKOKHZNYSA-N
MW295.24 g/mol
LogP1.56
Rot. Bonds3

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

(1R,2R,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124716275) has the molecular formula C14H11F2NO4 and a molecular weight of 295.24 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124716275
Molecular FormulaC14H11F2NO4
Molecular Weight295.24 g/mol
Exact Mass295.07
IUPAC Name(1R,2R,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2ccc(F)c(F)c2)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C14H11F2NO4/c15-7-2-1-6(5-8(7)16)17-13(18)11-9-3-4-10(21-9)12(11)14(19)20/h1-5,9-12H,(H,17,18)(H,19,20)/t9-,10-,11-,12+/m1/s1
InChIKeyRAUJJXSCNLQUIA-KKOKHZNYSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4S)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98299770
(1S,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98123537
(1R,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390161
3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4047068
(1R,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100806182
(1R,2R,3S,4S)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389984
(1R,2R,3S,4S)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557756
(1S,2R,3S,4R)-3-[(3-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51412176
(1R,2R,3S,4R)-3-[(3-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124721168
(1S,2R,3S,4R)-3-(naphthalen-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11917431
(1R,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18556832
(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124716275) is (1R,2R,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)Nc2ccc(F)c(F)c2)[C@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2R,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RAUJJXSCNLQUIA-KKOKHZNYSA-N. The full InChI is InChI=1S/C14H11F2NO4/c15-7-2-1-6(5-8(7)16)17-13(18)11-9-3-4-10(21-9)12(11)14(19)20/h1-5,9-12H,(H,17,18)(H,19,20)/t9-,10-,11-,12+/m1/s1.
What are the key properties of (1R,2R,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 295.24 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124716275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).