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

C12H25NO2 — CID 14891188

IUPACtert-butyl 3-(2,2-dimethylpropylamino)propanoate
SMILESCC(C)(C)CNCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO2/c1-11(2,3)9-13-8-7-10(14)15-12(4,5)6/h13H,7-9H2,1-6H3
InChIKeyFLALIBQVDAUXHK-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.35
Rot. Bonds4

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

tert-butyl 3-(2,2-dimethylpropylamino)propanoate (PubChem CID 14891188) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is tert-butyl 3-(2,2-dimethylpropylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2,2-dimethylpropylamino)propanoate
PubChem CID14891188
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Nametert-butyl 3-(2,2-dimethylpropylamino)propanoate
SMILESCC(C)(C)CNCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO2/c1-11(2,3)9-13-8-7-10(14)15-12(4,5)6/h13H,7-9H2,1-6H3
InChIKeyFLALIBQVDAUXHK-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.35
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-(methylamino)propanoate
CID 14760311
Tert-butyl 3-((2-methoxyethyl)amino)propanoate
CID 42656843
Di-tert-butyl 3,3'-Iminodipropionate
CID 10945622
Tert-butyl 3-amino-2,2-dimethylpropanoate
CID 15430260
tert-Butyl azetidine-3-carboxylate
CID 21828700
tert-Butyl azetidine-3-carboxylate hydrochloride
CID 67346984
Tert-butyl 3-((2-aminoethyl)(methyl)amino)propanoate
CID 146049097
Ethyl 3-(tert-butylamino)propanoate
CID 3804063
Tert-butyl 3-(tert-butylamino)propanoate
CID 13976268
Ethyl 3-(propylamino)propanoate
CID 14542866
Tert-butyl 3-[(2,2,2-trifluoroethyl)amino]propanoate
CID 46318490
Tert-butyl 3-[(3,3,3-trifluoropropyl)amino]propanoate
CID 103250359

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2-dimethylpropylamino)propanoate?
The IUPAC name of tert-butyl 3-(2,2-dimethylpropylamino)propanoate (CID 14891188) is tert-butyl 3-(2,2-dimethylpropylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(2,2-dimethylpropylamino)propanoate?
The canonical SMILES for tert-butyl 3-(2,2-dimethylpropylamino)propanoate is CC(C)(C)CNCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2,2-dimethylpropylamino)propanoate?
The InChIKey is FLALIBQVDAUXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-11(2,3)9-13-8-7-10(14)15-12(4,5)6/h13H,7-9H2,1-6H3.
What are the key properties of tert-butyl 3-(2,2-dimethylpropylamino)propanoate?
tert-butyl 3-(2,2-dimethylpropylamino)propanoate has a molecular weight of 215.34 g/mol, XLogP of 2.35, 4 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-dimethylpropylamino)propanoate is sourced from PubChem (CID 14891188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).