methyl 3-amino-3-methylbutanoate

C6H13NO2 — CID 18667677

IUPACmethyl 3-amino-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)N
InChIInChI=1S/C6H13NO2/c1-6(2,7)4-5(8)9-3/h4,7H2,1-3H3
InChIKeyJOTOUSGKSPPFQF-UHFFFAOYSA-N
MW131.17 g/mol
LogP0.29
Rot. Bonds2

About methyl 3-amino-3-methylbutanoate

methyl 3-amino-3-methylbutanoate (PubChem CID 18667677) has the molecular formula C6H13NO2 and a molecular weight of 131.17 g/mol. Its IUPAC name is methyl 3-amino-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-methylbutanoate
PubChem CID18667677
Molecular FormulaC6H13NO2
Molecular Weight131.17 g/mol
Exact Mass131.09
IUPAC Namemethyl 3-amino-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)N
InChIInChI=1S/C6H13NO2/c1-6(2,7)4-5(8)9-3/h4,7H2,1-3H3
InChIKeyJOTOUSGKSPPFQF-UHFFFAOYSA-N
XLogP0.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.17
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-methylbutanoate?
The IUPAC name of methyl 3-amino-3-methylbutanoate (CID 18667677) is methyl 3-amino-3-methylbutanoate.
What is the SMILES notation for methyl 3-amino-3-methylbutanoate?
The canonical SMILES for methyl 3-amino-3-methylbutanoate is COC(=O)CC(C)(C)N.
What is the InChIKey of methyl 3-amino-3-methylbutanoate?
The InChIKey is JOTOUSGKSPPFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-6(2,7)4-5(8)9-3/h4,7H2,1-3H3.
What are the key properties of methyl 3-amino-3-methylbutanoate?
methyl 3-amino-3-methylbutanoate has a molecular weight of 131.17 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-methylbutanoate is sourced from PubChem (CID 18667677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).