methyl 4-(2,3,3-trimethylbutylamino)butanoate

C12H25NO2 — CID 83144515

IUPACmethyl 4-(2,3,3-trimethylbutylamino)butanoate
SMILESCOC(=O)CCCNCC(C)C(C)(C)C
InChIInChI=1S/C12H25NO2/c1-10(12(2,3)4)9-13-8-6-7-11(14)15-5/h10,13H,6-9H2,1-5H3
InChIKeyOWFADCPWXLAPDK-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.21
Rot. Bonds6

About methyl 4-(2,3,3-trimethylbutylamino)butanoate

methyl 4-(2,3,3-trimethylbutylamino)butanoate (PubChem CID 83144515) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is methyl 4-(2,3,3-trimethylbutylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,3,3-trimethylbutylamino)butanoate
PubChem CID83144515
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Namemethyl 4-(2,3,3-trimethylbutylamino)butanoate
SMILESCOC(=O)CCCNCC(C)C(C)(C)C
InChIInChI=1S/C12H25NO2/c1-10(12(2,3)4)9-13-8-6-7-11(14)15-5/h10,13H,6-9H2,1-5H3
InChIKeyOWFADCPWXLAPDK-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.21
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

methyl 4-(2,2-dimethylpropylamino)butanoate
CID 61168407
methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 60926530
methyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54383502
methyl 4-(ethylamino)butanoate;dihydrochloride
CID 174870876
4-[(4-methoxy-4-oxobutyl)amino]butanoic acid
CID 139888388
methyl 4-(3-hydroxypropylamino)butanoate
CID 43392879
methyl 4-[2-[methyl(propan-2-yl)amino]ethylamino]butanoate
CID 62640130
N-(3-ethoxypropyl)-2,3,3-trimethylbutan-1-amine
CID 83143458
methyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate
CID 54900962
methyl 4-(decylamino)butanoate;hydrochloride
CID 71755516
methyl 4-(2-methylbutan-2-ylamino)butanoate
CID 43377779
methyl 4-(tert-butylsulfinylamino)butanoate
CID 141328715

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3,3-trimethylbutylamino)butanoate?
The IUPAC name of methyl 4-(2,3,3-trimethylbutylamino)butanoate (CID 83144515) is methyl 4-(2,3,3-trimethylbutylamino)butanoate.
What is the SMILES notation for methyl 4-(2,3,3-trimethylbutylamino)butanoate?
The canonical SMILES for methyl 4-(2,3,3-trimethylbutylamino)butanoate is COC(=O)CCCNCC(C)C(C)(C)C.
What is the InChIKey of methyl 4-(2,3,3-trimethylbutylamino)butanoate?
The InChIKey is OWFADCPWXLAPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-10(12(2,3)4)9-13-8-6-7-11(14)15-5/h10,13H,6-9H2,1-5H3.
What are the key properties of methyl 4-(2,3,3-trimethylbutylamino)butanoate?
methyl 4-(2,3,3-trimethylbutylamino)butanoate has a molecular weight of 215.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3,3-trimethylbutylamino)butanoate is sourced from PubChem (CID 83144515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).