methyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate

C13H25NO3 — CID 143900912

IUPACmethyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate
SMILESCOC(=O)CCC(NC(C)(C)C)C(=O)C(C)C
InChIInChI=1S/C13H25NO3/c1-9(2)12(16)10(14-13(3,4)5)7-8-11(15)17-6/h9-10,14H,7-8H2,1-6H3
InChIKeyTVYIMHUSKDFUST-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.92
Rot. Bonds6

About methyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate

methyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate (PubChem CID 143900912) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate.

Molecular Properties

Compound Namemethyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate
PubChem CID143900912
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namemethyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate
SMILESCOC(=O)CCC(NC(C)(C)C)C(=O)C(C)C
InChIInChI=1S/C13H25NO3/c1-9(2)12(16)10(14-13(3,4)5)7-8-11(15)17-6/h9-10,14H,7-8H2,1-6H3
InChIKeyTVYIMHUSKDFUST-UHFFFAOYSA-N
XLogP1.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate?
The IUPAC name of methyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate (CID 143900912) is methyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate.
What is the SMILES notation for methyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate?
The canonical SMILES for methyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate is COC(=O)CCC(NC(C)(C)C)C(=O)C(C)C.
What is the InChIKey of methyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate?
The InChIKey is TVYIMHUSKDFUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-9(2)12(16)10(14-13(3,4)5)7-8-11(15)17-6/h9-10,14H,7-8H2,1-6H3.
What are the key properties of methyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate?
methyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate has a molecular weight of 243.35 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate is sourced from PubChem (CID 143900912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).