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

C13H14N2O4 — CID 18390237

IUPAC(1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[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]2C3)no1
InChIInChI=1S/C13H14N2O4/c1-6-4-9(15-19-6)14-12(16)10-7-2-3-8(5-7)11(10)13(17)18/h2-4,7-8,10-11H,5H2,1H3,(H,17,18)(H,14,15,16)/t7-,8-,10-,11-/m0/s1
InChIKeyLFMZHKZTQKZRET-UUTMEEIUSA-N
MW262.26 g/mol
LogP1.44
Rot. Bonds3

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

(1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 18390237) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID18390237
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[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]2C3)no1
InChIInChI=1S/C13H14N2O4/c1-6-4-9(15-19-6)14-12(16)10-7-2-3-8(5-7)11(10)13(17)18/h2-4,7-8,10-11H,5H2,1H3,(H,17,18)(H,14,15,16)/t7-,8-,10-,11-/m0/s1
InChIKeyLFMZHKZTQKZRET-UUTMEEIUSA-N
XLogP1.44
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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,2S,3S,4S)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 18557879
(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
(1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298179
2-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2862512
(1R,2R,3S,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681331
(1R,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681328
(1R,2R,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124581110
N-(5-methyl-1,2-oxazol-3-yl)oxane-4-carboxamide
CID 110690048
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (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) is (1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[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]2C3)no1.
What is the InChIKey of (1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is LFMZHKZTQKZRET-UUTMEEIUSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-6-4-9(15-19-6)14-12(16)10-7-2-3-8(5-7)11(10)13(17)18/h2-4,7-8,10-11H,5H2,1H3,(H,17,18)(H,14,15,16)/t7-,8-,10-,11-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 18390237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).