ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate

C12H17NO4 — CID 64835654

IUPACethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C12H17NO4/c1-4-17-7(14)5-6-13-10(15)8-9(11(13)16)12(8,2)3/h8-9H,4-6H2,1-3H3
InChIKeyKOMOUHGTTANXCN-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.58
Rot. Bonds4

About ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate

ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate (PubChem CID 64835654) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate
PubChem CID64835654
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C12H17NO4/c1-4-17-7(14)5-6-13-10(15)8-9(11(13)16)12(8,2)3/h8-9H,4-6H2,1-3H3
InChIKeyKOMOUHGTTANXCN-UHFFFAOYSA-N
XLogP0.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate with MolForge

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Related Compounds

ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98186139
ethyl 2-amino-3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate
CID 64836083
ethyl 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanoate
CID 64837571
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide
CID 64835154
ethyl 3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 43242890
ethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate
CID 139631501
ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate
CID 121307903
6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834929
2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
CID 134107579
ethyl 3-(5-amino-3,3-dimethyl-2-oxoindol-1-yl)propanoate
CID 58811918
4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid
CID 64835145

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate?
The IUPAC name of ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate (CID 64835654) is ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate?
The canonical SMILES for ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate is CCOC(=O)CCN1C(=O)C2C(C1=O)C2(C)C.
What is the InChIKey of ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate?
The InChIKey is KOMOUHGTTANXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-17-7(14)5-6-13-10(15)8-9(11(13)16)12(8,2)3/h8-9H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate?
ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate has a molecular weight of 239.27 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate is sourced from PubChem (CID 64835654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).