[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate

C9H11NO3 — CID 10012540

IUPAC[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate
SMILESCCC(=O)OCN1C(=O)[C@@H]2C=C[C@@H]21
InChIInChI=1S/C9H11NO3/c1-2-8(11)13-5-10-7-4-3-6(7)9(10)12/h3-4,6-7H,2,5H2,1H3/t6-,7+/m1/s1
InChIKeyIIMINHAMEFQDEP-RQJHMYQMSA-N
MW181.19 g/mol
LogP0.29
Rot. Bonds3

About [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate

[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate (PubChem CID 10012540) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate
PubChem CID10012540
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate
SMILESCCC(=O)OCN1C(=O)[C@@H]2C=C[C@@H]21
InChIInChI=1S/C9H11NO3/c1-2-8(11)13-5-10-7-4-3-6(7)9(10)12/h3-4,6-7H,2,5H2,1H3/t6-,7+/m1/s1
InChIKeyIIMINHAMEFQDEP-RQJHMYQMSA-N
XLogP0.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Isopropyl-5-azabicyclo(2.2.0)hex-2-ene-6-one
CID 542874
tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 10512045
methyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 11367034
2-Ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12013022
2-(2-Methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12013025
2-Butyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12955719
Ethyl 2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 15349419
Tert-butyl 3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 85166909
tert-butyl (1R,4S)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 130985591
methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate
CID 134988208
5-Methyl-6-keto-bicyclo(2.2.0)-5-aza-hex-2-ene
CID 542901
[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate
CID 10397167

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate?
The IUPAC name of [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate (CID 10012540) is [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate.
What is the SMILES notation for [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate?
The canonical SMILES for [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate is CCC(=O)OCN1C(=O)[C@@H]2C=C[C@@H]21.
What is the InChIKey of [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate?
The InChIKey is IIMINHAMEFQDEP-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H11NO3/c1-2-8(11)13-5-10-7-4-3-6(7)9(10)12/h3-4,6-7H,2,5H2,1H3/t6-,7+/m1/s1.
What are the key properties of [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate?
[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate has a molecular weight of 181.19 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate is sourced from PubChem (CID 10012540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).