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

C12H12N2O5 — CID 100734858

IUPAC(1R,2R,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2O3)no1
InChIInChI=1S/C12H12N2O5/c1-5-4-8(14-19-5)13-11(15)9-6-2-3-7(18-6)10(9)12(16)17/h2-4,6-7,9-10H,1H3,(H,16,17)(H,13,14,15)/t6-,7-,9-,10+/m1/s1
InChIKeyJOKSNBLJCNUNLB-ZXZZCXTASA-N
MW264.24 g/mol
LogP0.58
Rot. Bonds3

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

(1R,2R,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 100734858) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID100734858
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name(1R,2R,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2O3)no1
InChIInChI=1S/C12H12N2O5/c1-5-4-8(14-19-5)13-11(15)9-6-2-3-7(18-6)10(9)12(16)17/h2-4,6-7,9-10H,1H3,(H,16,17)(H,13,14,15)/t6-,7-,9-,10+/m1/s1
InChIKeyJOKSNBLJCNUNLB-ZXZZCXTASA-N
XLogP0.58
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100741524
(1R,2S,3R,4S)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11870165
(1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390237
(1S,2S,3R,4S)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 18557878
(1S,2S,3S,4S)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 18557879
(1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390236
(1S,2R,3S,4R)-3-[(4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10707400
(1R,2S,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124774208
2-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2862512
(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
(1S,2R,3R,4R)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40513258

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 100734858) is (1R,2R,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1cc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2O3)no1.
What is the InChIKey of (1R,2R,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JOKSNBLJCNUNLB-ZXZZCXTASA-N. The full InChI is InChI=1S/C12H12N2O5/c1-5-4-8(14-19-5)13-11(15)9-6-2-3-7(18-6)10(9)12(16)17/h2-4,6-7,9-10H,1H3,(H,16,17)(H,13,14,15)/t6-,7-,9-,10+/m1/s1.
What are the key properties of (1R,2R,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 100734858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).