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

C14H11FN2O6 — CID 98123537

IUPAC(1S,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)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([N+](=O)[O-])c2)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H11FN2O6/c15-7-2-1-6(5-8(7)17(21)22)16-13(18)11-9-3-4-10(23-9)12(11)14(19)20/h1-5,9-12H,(H,16,18)(H,19,20)/t9-,10-,11+,12-/m0/s1
InChIKeyXGHKLCSMNZGIHH-YFKTTZPYSA-N
MW322.25 g/mol
LogP1.33
Rot. Bonds4

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

(1S,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98123537) has the molecular formula C14H11FN2O6 and a molecular weight of 322.25 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98123537
Molecular FormulaC14H11FN2O6
Molecular Weight322.25 g/mol
Exact Mass322.06
IUPAC Name(1S,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)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([N+](=O)[O-])c2)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H11FN2O6/c15-7-2-1-6(5-8(7)17(21)22)16-13(18)11-9-3-4-10(23-9)12(11)14(19)20/h1-5,9-12H,(H,16,18)(H,19,20)/t9-,10-,11+,12-/m0/s1
InChIKeyXGHKLCSMNZGIHH-YFKTTZPYSA-N
XLogP1.33
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390161
(1R,2R,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124716275
(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,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11903017
3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4047068
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
(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,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,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583
(1S,2S,3R,4R)-3-[(4-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7405574

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98123537) is (1S,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)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([N+](=O)[O-])c2)[C@@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XGHKLCSMNZGIHH-YFKTTZPYSA-N. The full InChI is InChI=1S/C14H11FN2O6/c15-7-2-1-6(5-8(7)17(21)22)16-13(18)11-9-3-4-10(23-9)12(11)14(19)20/h1-5,9-12H,(H,16,18)(H,19,20)/t9-,10-,11+,12-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 322.25 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98123537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).