methyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)-methylamino]acetate

C12H19NO3 — CID 134405410

IUPACmethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)-methylamino]acetate
SMILESCOC(=O)CN(C)C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H19NO3/c1-12(2)6-9(5-10(14)7-12)13(3)8-11(15)16-4/h5H,6-8H2,1-4H3
InChIKeyIRONKBAILOKGMV-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.36
Rot. Bonds3

About methyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)-methylamino]acetate

methyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)-methylamino]acetate (PubChem CID 134405410) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)-methylamino]acetate
PubChem CID134405410
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)-methylamino]acetate
SMILESCOC(=O)CN(C)C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H19NO3/c1-12(2)6-9(5-10(14)7-12)13(3)8-11(15)16-4/h5H,6-8H2,1-4H3
InChIKeyIRONKBAILOKGMV-UHFFFAOYSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)-methylamino]acetate?
The IUPAC name of methyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)-methylamino]acetate (CID 134405410) is methyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)-methylamino]acetate is COC(=O)CN(C)C1=CC(=O)CC(C)(C)C1.
What is the InChIKey of methyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)-methylamino]acetate?
The InChIKey is IRONKBAILOKGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2)6-9(5-10(14)7-12)13(3)8-11(15)16-4/h5H,6-8H2,1-4H3.
What are the key properties of methyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)-methylamino]acetate?
methyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)-methylamino]acetate has a molecular weight of 225.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)-methylamino]acetate is sourced from PubChem (CID 134405410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).