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

C10H12NO4- — CID 91932890

IUPAC(1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCN(C)C(=O)C1C(C(=O)[O-])[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H13NO4/c1-11(2)9(12)7-5-3-4-6(15-5)8(7)10(13)14/h3-8H,1-2H3,(H,13,14)/p-1/t5-,6+,7?,8?/m1/s1
InChIKeyFEZCVPDQFHFYEK-NYOFMCRDSA-M
MW210.21 g/mol
LogP-1.61
Rot. Bonds2

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

(1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 91932890) has the molecular formula C10H12NO4- and a molecular weight of 210.21 g/mol. Its IUPAC name is (1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID91932890
Molecular FormulaC10H12NO4-
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name(1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCN(C)C(=O)C1C(C(=O)[O-])[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H13NO4/c1-11(2)9(12)7-5-3-4-6(15-5)8(7)10(13)14/h3-8H,1-2H3,(H,13,14)/p-1/t5-,6+,7?,8?/m1/s1
InChIKeyFEZCVPDQFHFYEK-NYOFMCRDSA-M
XLogP-1.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;N-methylmethanamine
CID 49796886
methanamine;(1S,4R)-3-(methylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 49796894
2-(Butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 245793
3-(Morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3151273
3-Carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 191559
Azanium 5-carbamoyl-7-oxabicyclo[2.2.1]hept-2-ene-6-carboxylate
CID 191558
3-(Hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 73136003
3-(Hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3391252
3-[(4-Methylpiperazin-1-yl)carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4097404
3-N-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 18962202
(1S,4R)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25002399
(1S,4R)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25002403

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 91932890) is (1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CN(C)C(=O)C1C(C(=O)[O-])[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FEZCVPDQFHFYEK-NYOFMCRDSA-M. The full InChI is InChI=1S/C10H13NO4/c1-11(2)9(12)7-5-3-4-6(15-5)8(7)10(13)14/h3-8H,1-2H3,(H,13,14)/p-1/t5-,6+,7?,8?/m1/s1.
What are the key properties of (1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 210.21 g/mol, XLogP of -1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 91932890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).