3,3-dimethylbutyl 3-(tert-butylamino)propanoate

C13H27NO2 — CID 66224635

IUPAC3,3-dimethylbutyl 3-(tert-butylamino)propanoate
SMILESCC(C)(C)CCOC(=O)CCNC(C)(C)C
InChIInChI=1S/C13H27NO2/c1-12(2,3)8-10-16-11(15)7-9-14-13(4,5)6/h14H,7-10H2,1-6H3
InChIKeyZNKXQGLKAXAQDB-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.74
Rot. Bonds5

About 3,3-dimethylbutyl 3-(tert-butylamino)propanoate

3,3-dimethylbutyl 3-(tert-butylamino)propanoate (PubChem CID 66224635) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 3,3-dimethylbutyl 3-(tert-butylamino)propanoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 3-(tert-butylamino)propanoate
PubChem CID66224635
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name3,3-dimethylbutyl 3-(tert-butylamino)propanoate
SMILESCC(C)(C)CCOC(=O)CCNC(C)(C)C
InChIInChI=1S/C13H27NO2/c1-12(2,3)8-10-16-11(15)7-9-14-13(4,5)6/h14H,7-10H2,1-6H3
InChIKeyZNKXQGLKAXAQDB-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxyethyl 3-(tert-butylamino)propanoate
CID 61277005
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
2-propoxyethyl 3-(tert-butylamino)propanoate
CID 63685785
hexyl 3-(tert-butylamino)propanoate
CID 61301914
3,3-dimethylbutyl 3-anilinopropanoate
CID 66225531
4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate
CID 59660279
3,3-dimethylbutyl 3-oxobutanoate
CID 13081174
3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid
CID 91015987
ethyl 3-[2-(tert-butylamino)ethylamino]propanoate
CID 107445555
2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
2,2-dimethylpropyl 6-(tert-butylamino)hexanoate
CID 90364505
2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate
CID 90949582

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 3-(tert-butylamino)propanoate?
The IUPAC name of 3,3-dimethylbutyl 3-(tert-butylamino)propanoate (CID 66224635) is 3,3-dimethylbutyl 3-(tert-butylamino)propanoate.
What is the SMILES notation for 3,3-dimethylbutyl 3-(tert-butylamino)propanoate?
The canonical SMILES for 3,3-dimethylbutyl 3-(tert-butylamino)propanoate is CC(C)(C)CCOC(=O)CCNC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutyl 3-(tert-butylamino)propanoate?
The InChIKey is ZNKXQGLKAXAQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-12(2,3)8-10-16-11(15)7-9-14-13(4,5)6/h14H,7-10H2,1-6H3.
What are the key properties of 3,3-dimethylbutyl 3-(tert-butylamino)propanoate?
3,3-dimethylbutyl 3-(tert-butylamino)propanoate has a molecular weight of 229.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 3-(tert-butylamino)propanoate is sourced from PubChem (CID 66224635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).