ethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

C10H13NO3 — CID 59637116

IUPACethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=COC(=O)N1[C@@H]2CC[C@H]1CC(=O)C2
InChIInChI=1S/C10H13NO3/c1-2-14-10(13)11-7-3-4-8(11)6-9(12)5-7/h2,7-8H,1,3-6H2/t7-,8+
InChIKeyIGGUUAHCNSQQQQ-OCAPTIKFSA-N
MW195.22 g/mol
LogP1.46
Rot. Bonds1

About ethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

ethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 59637116) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID59637116
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nameethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=COC(=O)N1[C@@H]2CC[C@H]1CC(=O)C2
InChIInChI=1S/C10H13NO3/c1-2-14-10(13)11-7-3-4-8(11)6-9(12)5-7/h2,7-8H,1,3-6H2/t7-,8+
InChIKeyIGGUUAHCNSQQQQ-OCAPTIKFSA-N
XLogP1.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-oxo-8-azabicyclo(3.2.1)octane-8-carboxylate
CID 401882
ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11085185
2-Fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
CID 90892508
1-Fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
CID 91802958
Methyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 21487037
Ethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
CID 22601514
Ethyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 5249619
2-Fluoroethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138582995
ethyl (1S,2R,5R)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11074778
prop-2-enyl (1S,2S,5R)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 101243825
methyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 101942199
methyl (1R,2S,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 101942200

Frequently Asked Questions

What is the IUPAC name of ethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 59637116) is ethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is C=COC(=O)N1[C@@H]2CC[C@H]1CC(=O)C2.
What is the InChIKey of ethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is IGGUUAHCNSQQQQ-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-14-10(13)11-7-3-4-8(11)6-9(12)5-7/h2,7-8H,1,3-6H2/t7-,8+.
What are the key properties of ethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 59637116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).