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

C10H13NO3 — CID 138980135

IUPACprop-2-enyl (1S,2S,3S,4R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@H](N)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C10H13NO3/c1-2-5-13-10(12)8-6-3-4-7(14-6)9(8)11/h2-4,6-9H,1,5,11H2/t6-,7+,8+,9+/m0/s1
InChIKeyWUSHHELLYJIBFU-JQCXWYLXSA-N
MW195.22 g/mol
LogP-0.00
Rot. Bonds3

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

prop-2-enyl (1S,2S,3S,4R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 138980135) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is prop-2-enyl (1S,2S,3S,4R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S,2S,3S,4R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID138980135
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nameprop-2-enyl (1S,2S,3S,4R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@H](N)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C10H13NO3/c1-2-5-13-10(12)8-6-3-4-7(14-6)9(8)11/h2-4,6-9H,1,5,11H2/t6-,7+,8+,9+/m0/s1
InChIKeyWUSHHELLYJIBFU-JQCXWYLXSA-N
XLogP-0.00
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze prop-2-enyl (1S,2S,3S,4R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

Diexo-3-amino-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 12996083
Rac-(1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17039347
3-Amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide hydrochloride
CID 17039482
3-Aminopropyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57644115
(4-Aminocyclohexyl) 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57644162
6-Aminohexyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57644176
Methyl 3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57644190
2-Aminoethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57644199
4-Aminobutyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57644226
5-Aminopentyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57644303
(1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one
CID 149429847
(3S,3aR,6aR)-3-amino-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 10510925

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,2S,3S,4R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (1S,2S,3S,4R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 138980135) is prop-2-enyl (1S,2S,3S,4R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (1S,2S,3S,4R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (1S,2S,3S,4R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is C=CCOC(=O)[C@H]1[C@H](N)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of prop-2-enyl (1S,2S,3S,4R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WUSHHELLYJIBFU-JQCXWYLXSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-5-13-10(12)8-6-3-4-7(14-6)9(8)11/h2-4,6-9H,1,5,11H2/t6-,7+,8+,9+/m0/s1.
What are the key properties of prop-2-enyl (1S,2S,3S,4R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
prop-2-enyl (1S,2S,3S,4R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 195.22 g/mol, XLogP of -0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,2S,3S,4R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 138980135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).