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

C13H13N2O4- — CID 18390236

IUPAC(1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
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)/p-1/t7-,8-,10-,11-/m0/s1
InChIKeyLFMZHKZTQKZRET-UUTMEEIUSA-M
MW261.26 g/mol
LogP0.11
Rot. Bonds3

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

(1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18390236) has the molecular formula C13H13N2O4- and a molecular weight of 261.26 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-carboxylate.

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-carboxylate
PubChem CID18390236
Molecular FormulaC13H13N2O4-
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name(1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
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)/p-1/t7-,8-,10-,11-/m0/s1
InChIKeyLFMZHKZTQKZRET-UUTMEEIUSA-M
XLogP0.11
TPSA95.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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,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
trans-(1S,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6937174
(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-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390342
(1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7034679
(1R,2S,3R,4S)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6993824
(1R,2S,3S,4R)-3-[(4-methoxy-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18557835
(1S,2R,3R,4S)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23308969
N-(5-methyl-1,2-oxazol-3-yl)oxane-4-carboxamide
CID 110690048

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-carboxylate?
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-carboxylate (CID 18390236) is (1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
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-carboxylate?
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-carboxylate 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-carboxylate?
The InChIKey is LFMZHKZTQKZRET-UUTMEEIUSA-M. 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)/p-1/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-carboxylate?
(1R,2S,3S,4R)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 261.26 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-carboxylate is sourced from PubChem (CID 18390236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).