methyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate

C12H23NO3 — CID 60766662

IUPACmethyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate
SMILESCOC(=O)CN(C(=O)CC(C)(C)C)C(C)C
InChIInChI=1S/C12H23NO3/c1-9(2)13(8-11(15)16-6)10(14)7-12(3,4)5/h9H,7-8H2,1-6H3
InChIKeyPHAABMNWFOOUDG-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.83
Rot. Bonds4

About methyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate

methyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate (PubChem CID 60766662) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate
PubChem CID60766662
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate
SMILESCOC(=O)CN(C(=O)CC(C)(C)C)C(C)C
InChIInChI=1S/C12H23NO3/c1-9(2)13(8-11(15)16-6)10(14)7-12(3,4)5/h9H,7-8H2,1-6H3
InChIKeyPHAABMNWFOOUDG-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate?
The IUPAC name of methyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate (CID 60766662) is methyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate.
What is the SMILES notation for methyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate?
The canonical SMILES for methyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate is COC(=O)CN(C(=O)CC(C)(C)C)C(C)C.
What is the InChIKey of methyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate?
The InChIKey is PHAABMNWFOOUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(2)13(8-11(15)16-6)10(14)7-12(3,4)5/h9H,7-8H2,1-6H3.
What are the key properties of methyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate?
methyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate has a molecular weight of 229.32 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate is sourced from PubChem (CID 60766662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).