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

C8H12N2O4 — CID 166639964

IUPACazane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESN.NC(=O)C1C(C(=O)O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C8H9NO4.H3N/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;/h1-6H,(H2,9,10)(H,11,12);1H3/t3-,4+,5?,6?;/m1./s1
InChIKeyUTBRKYJEXZKRGY-JGVPJSNGSA-N
MW200.19 g/mol
LogP-0.71
Rot. Bonds2

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

azane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 166639964) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is azane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Nameazane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID166639964
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Nameazane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESN.NC(=O)C1C(C(=O)O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C8H9NO4.H3N/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;/h1-6H,(H2,9,10)(H,11,12);1H3/t3-,4+,5?,6?;/m1./s1
InChIKeyUTBRKYJEXZKRGY-JGVPJSNGSA-N
XLogP-0.71
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 156594023
(2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride
CID 171689587
(1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124579379
3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 549409
3-(pyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4066298
3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23518095
(1S,2S,3R,4R)-3-(cyclopentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100725957
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712441
(1S,2R,3R,4R)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51410943
3-(cyclopentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3529254
(1S,2R,3S,4R)-3-phenylmethoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11288818
(1R,2R,3S,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6713618

Frequently Asked Questions

What is the IUPAC name of azane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of azane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 166639964) is azane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for azane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for azane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is N.NC(=O)C1C(C(=O)O)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of azane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UTBRKYJEXZKRGY-JGVPJSNGSA-N. The full InChI is InChI=1S/C8H9NO4.H3N/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;/h1-6H,(H2,9,10)(H,11,12);1H3/t3-,4+,5?,6?;/m1./s1.
What are the key properties of azane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
azane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of -0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 166639964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).