(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H13N2O4- — CID 11871094

IUPAC(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)NCc2ccccn2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H14N2O4/c17-13(16-7-8-3-1-2-6-15-8)11-9-4-5-10(20-9)12(11)14(18)19/h1-6,9-12H,7H2,(H,16,17)(H,18,19)/p-1/t9-,10+,11-,12+/m1/s1
InChIKeyOPKJEKZXOQTIPV-KXNHARMFSA-M
MW273.27 g/mol
LogP-0.98
Rot. Bonds4

About (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11871094) has the molecular formula C14H13N2O4- and a molecular weight of 273.27 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11871094
Molecular FormulaC14H13N2O4-
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)NCc2ccccn2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H14N2O4/c17-13(16-7-8-3-1-2-6-15-8)11-9-4-5-10(20-9)12(11)14(18)19/h1-6,9-12H,7H2,(H,16,17)(H,18,19)/p-1/t9-,10+,11-,12+/m1/s1
InChIKeyOPKJEKZXOQTIPV-KXNHARMFSA-M
XLogP-0.98
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 5-0.98
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

(1R,2R,3S,4S)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390325
(1S,2R,3R,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11871097
cis-(1R,2S)-2-(pyridin-2-ylmethylcarbamoyl)cyclohexane-1-carboxylate
CID 6949299
(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51017090
(1S,2R,3R,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1235930
(2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40635560
(1S,2R,3R,4R)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869081
(1S,2R,3S,4R)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869079
4-(methylamino)-N-(pyridin-2-ylmethyl)oxolane-3-carboxamide
CID 66266558
pyridin-2-ylmethylcarbamothioic S-acid
CID 22756402
4-N-cyclopropyl-1-N-(pyridin-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109144683
(1S,2R,4S)-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7471796

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11871094) is (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccccn2)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is OPKJEKZXOQTIPV-KXNHARMFSA-M. The full InChI is InChI=1S/C14H14N2O4/c17-13(16-7-8-3-1-2-6-15-8)11-9-4-5-10(20-9)12(11)14(18)19/h1-6,9-12H,7H2,(H,16,17)(H,18,19)/p-1/t9-,10+,11-,12+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 273.27 g/mol, XLogP of -0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11871094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).