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

C10H13NO4 — CID 124579379

IUPAC(1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C)C(=O)[C@H]1[C@H](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)/t5-,6-,7-,8-/m1/s1
InChIKeyFEZCVPDQFHFYEK-WCTZXXKLSA-N
MW211.22 g/mol
LogP-0.27
Rot. Bonds2

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

(1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124579379) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124579379
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C)C(=O)[C@H]1[C@H](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)/t5-,6-,7-,8-/m1/s1
InChIKeyFEZCVPDQFHFYEK-WCTZXXKLSA-N
XLogP-0.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-carboxylate
CID 91932890
Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 156594023
3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 549409
azane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166639964
3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4162976
3-[[3-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-2,2-dimethylpropyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 5154795
(1R,2S,3R,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98151063
(2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride
CID 171689587
(1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292277
3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11837919
3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23518095
(1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98162670

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124579379) is (1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN(C)C(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FEZCVPDQFHFYEK-WCTZXXKLSA-N. 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)/t5-,6-,7-,8-/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124579379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).