tert-butyl 3-(2,2-dimethylbutylamino)propanoate

C13H27NO2 — CID 103700008

IUPACtert-butyl 3-(2,2-dimethylbutylamino)propanoate
SMILESCCC(C)(C)CNCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO2/c1-7-13(5,6)10-14-9-8-11(15)16-12(2,3)4/h14H,7-10H2,1-6H3
InChIKeyFGBGPFFZWQDTRX-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.74
Rot. Bonds6

About tert-butyl 3-(2,2-dimethylbutylamino)propanoate

tert-butyl 3-(2,2-dimethylbutylamino)propanoate (PubChem CID 103700008) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is tert-butyl 3-(2,2-dimethylbutylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2,2-dimethylbutylamino)propanoate
PubChem CID103700008
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nametert-butyl 3-(2,2-dimethylbutylamino)propanoate
SMILESCCC(C)(C)CNCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO2/c1-7-13(5,6)10-14-9-8-11(15)16-12(2,3)4/h14H,7-10H2,1-6H3
InChIKeyFGBGPFFZWQDTRX-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(propylamino)propanoate;ethane
CID 143325364
3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate
CID 88896052
tert-butyl 3-(3-hydroxypropylamino)propanoate
CID 18940757
tert-butyl 3-(2,2-difluorobutanoylamino)propanoate
CID 88588037
tert-butyl 3-(4-hydroxybutylamino)propanoate
CID 106842831
tert-butyl 3-[(1-ethylcyclobutyl)amino]propanoate
CID 103264791
tert-butyl 3-(3-methylbut-2-enylamino)propanoate
CID 106547231
tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate
CID 106238269
tert-butyl 3-(methoxyamino)propanoate
CID 10751000
tert-butyl 4-(propylamino)butanoate
CID 22329227
tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate
CID 87946722
tert-butyl 3-(3-triethoxysilylpropylamino)propanoate
CID 22345864

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2-dimethylbutylamino)propanoate?
The IUPAC name of tert-butyl 3-(2,2-dimethylbutylamino)propanoate (CID 103700008) is tert-butyl 3-(2,2-dimethylbutylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(2,2-dimethylbutylamino)propanoate?
The canonical SMILES for tert-butyl 3-(2,2-dimethylbutylamino)propanoate is CCC(C)(C)CNCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2,2-dimethylbutylamino)propanoate?
The InChIKey is FGBGPFFZWQDTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-7-13(5,6)10-14-9-8-11(15)16-12(2,3)4/h14H,7-10H2,1-6H3.
What are the key properties of tert-butyl 3-(2,2-dimethylbutylamino)propanoate?
tert-butyl 3-(2,2-dimethylbutylamino)propanoate has a molecular weight of 229.36 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2-dimethylbutylamino)propanoate is sourced from PubChem (CID 103700008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).