tert-butyl 3,4-dimethyl-6-[methyl(propan-2-yl)amino]hexanoate

C16H33NO2 — CID 170188598

IUPACtert-butyl 3,4-dimethyl-6-[methyl(propan-2-yl)amino]hexanoate
SMILESCC(CCN(C)C(C)C)C(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H33NO2/c1-12(2)17(8)10-9-13(3)14(4)11-15(18)19-16(5,6)7/h12-14H,9-11H2,1-8H3
InChIKeyFLZXUNJGXQTVRZ-UHFFFAOYSA-N
MW271.44 g/mol
LogP3.72
Rot. Bonds7

About tert-butyl 3,4-dimethyl-6-[methyl(propan-2-yl)amino]hexanoate

tert-butyl 3,4-dimethyl-6-[methyl(propan-2-yl)amino]hexanoate (PubChem CID 170188598) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is tert-butyl 3,4-dimethyl-6-[methyl(propan-2-yl)amino]hexanoate.

Molecular Properties

Compound Nametert-butyl 3,4-dimethyl-6-[methyl(propan-2-yl)amino]hexanoate
PubChem CID170188598
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Nametert-butyl 3,4-dimethyl-6-[methyl(propan-2-yl)amino]hexanoate
SMILESCC(CCN(C)C(C)C)C(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H33NO2/c1-12(2)17(8)10-9-13(3)14(4)11-15(18)19-16(5,6)7/h12-14H,9-11H2,1-8H3
InChIKeyFLZXUNJGXQTVRZ-UHFFFAOYSA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-dimethyl-6-[methyl(propan-2-yl)amino]hexanoate?
The IUPAC name of tert-butyl 3,4-dimethyl-6-[methyl(propan-2-yl)amino]hexanoate (CID 170188598) is tert-butyl 3,4-dimethyl-6-[methyl(propan-2-yl)amino]hexanoate.
What is the SMILES notation for tert-butyl 3,4-dimethyl-6-[methyl(propan-2-yl)amino]hexanoate?
The canonical SMILES for tert-butyl 3,4-dimethyl-6-[methyl(propan-2-yl)amino]hexanoate is CC(CCN(C)C(C)C)C(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3,4-dimethyl-6-[methyl(propan-2-yl)amino]hexanoate?
The InChIKey is FLZXUNJGXQTVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2/c1-12(2)17(8)10-9-13(3)14(4)11-15(18)19-16(5,6)7/h12-14H,9-11H2,1-8H3.
What are the key properties of tert-butyl 3,4-dimethyl-6-[methyl(propan-2-yl)amino]hexanoate?
tert-butyl 3,4-dimethyl-6-[methyl(propan-2-yl)amino]hexanoate has a molecular weight of 271.44 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4-dimethyl-6-[methyl(propan-2-yl)amino]hexanoate is sourced from PubChem (CID 170188598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).