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

C12H18N2O4 — CID 64836083

IUPACethyl 2-amino-3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate
SMILESCCOC(=O)C(N)CN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C12H18N2O4/c1-4-18-11(17)6(13)5-14-9(15)7-8(10(14)16)12(7,2)3/h6-8H,4-5,13H2,1-3H3
InChIKeyRKLJUKURYAUOSO-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.48
Rot. Bonds4

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

ethyl 2-amino-3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate (PubChem CID 64836083) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl 2-amino-3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate
PubChem CID64836083
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nameethyl 2-amino-3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate
SMILESCCOC(=O)C(N)CN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C12H18N2O4/c1-4-18-11(17)6(13)5-14-9(15)7-8(10(14)16)12(7,2)3/h6-8H,4-5,13H2,1-3H3
InChIKeyRKLJUKURYAUOSO-UHFFFAOYSA-N
XLogP-0.48
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate?
The IUPAC name of ethyl 2-amino-3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate (CID 64836083) is ethyl 2-amino-3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate is CCOC(=O)C(N)CN1C(=O)C2C(C1=O)C2(C)C.
What is the InChIKey of ethyl 2-amino-3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate?
The InChIKey is RKLJUKURYAUOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-18-11(17)6(13)5-14-9(15)7-8(10(14)16)12(7,2)3/h6-8H,4-5,13H2,1-3H3.
What are the key properties of ethyl 2-amino-3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate?
ethyl 2-amino-3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate has a molecular weight of 254.29 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate is sourced from PubChem (CID 64836083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).