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

C15H13NO6 — CID 98100559

IUPAC(1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)c1ccccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C15H13NO6/c17-13(16-8-4-2-1-3-7(8)14(18)19)11-9-5-6-10(22-9)12(11)15(20)21/h1-6,9-12H,(H,16,17)(H,18,19)(H,20,21)/t9-,10-,11-,12-/m0/s1
InChIKeyNXGUEDMIZJVNAG-BJDJZHNGSA-N
MW303.27 g/mol
LogP0.98
Rot. Bonds4

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

(1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98100559) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98100559
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Name(1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)c1ccccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C15H13NO6/c17-13(16-8-4-2-1-3-7(8)14(18)19)11-9-5-6-10(22-9)12(11)15(20)21/h1-6,9-12H,(H,16,17)(H,18,19)(H,20,21)/t9-,10-,11-,12-/m0/s1
InChIKeyNXGUEDMIZJVNAG-BJDJZHNGSA-N
XLogP0.98
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869104
(1S,2R,3S,4R)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11902694
3-[(2-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4205745
(1S,2R,3R,4S)-3-[(2-iodophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98296972
(1S,2R,3R,4R)-3-[(2-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895727
(1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720104
(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583
(1R,2R,3S,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6713618
(1R,2R,3R,4S)-3-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389981
(1R,2S,3S,4R)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124719476
(1S,2S,3R,4R)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719754
(1R,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124716341

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98100559) is (1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)c1ccccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is NXGUEDMIZJVNAG-BJDJZHNGSA-N. The full InChI is InChI=1S/C15H13NO6/c17-13(16-8-4-2-1-3-7(8)14(18)19)11-9-5-6-10(22-9)12(11)15(20)21/h1-6,9-12H,(H,16,17)(H,18,19)(H,20,21)/t9-,10-,11-,12-/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 303.27 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98100559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).