methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate

C9H13NO3 — CID 164659262

IUPACmethyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1CC2CCC2C1
InChIInChI=1S/C9H13NO3/c1-13-9(12)8(11)10-4-6-2-3-7(6)5-10/h6-7H,2-5H2,1H3
InChIKeyIILRHPKBYDRAQX-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.03
Rot. Bonds

About methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate

methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate (PubChem CID 164659262) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate
PubChem CID164659262
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1CC2CCC2C1
InChIInChI=1S/C9H13NO3/c1-13-9(12)8(11)10-4-6-2-3-7(6)5-10/h6-7H,2-5H2,1H3
InChIKeyIILRHPKBYDRAQX-UHFFFAOYSA-N
XLogP0.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate
CID 112683938
methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate
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methyl 2-oxo-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)acetate
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methyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate
CID 165488865
methyl 2-(4-methylazepan-1-yl)-2-oxoacetate
CID 112617256
methyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate
CID 131203873
methyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate
CID 126990739
methyl 2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetate
CID 107228466
methyl 2-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-oxoacetate
CID 112617528
methyl 2-(4-methylpiperidin-4-id-1-yl)-2-oxoacetate;yttrium
CID 155636801
1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 130657748
methyl 3-piperidin-4-ylpyrrolidine-1-carboxylate
CID 115269595

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate (CID 164659262) is methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate is COC(=O)C(=O)N1CC2CCC2C1.
What is the InChIKey of methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate?
The InChIKey is IILRHPKBYDRAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-13-9(12)8(11)10-4-6-2-3-7(6)5-10/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate?
methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate has a molecular weight of 183.21 g/mol, XLogP of 0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate is sourced from PubChem (CID 164659262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).