methyl (3S)-3-(methylamino)butanoate

C6H13NO2 — CID 58782001

IUPACmethyl (3S)-3-(methylamino)butanoate
SMILESCN[C@@H](C)CC(=O)OC
InChIInChI=1S/C6H13NO2/c1-5(7-2)4-6(8)9-3/h5,7H,4H2,1-3H3/t5-/m0/s1
InChIKeyHMEOAJAQJYMXBL-YFKPBYRVSA-N
MW131.18 g/mol
LogP0.16
Rot. Bonds3

About methyl (3S)-3-(methylamino)butanoate

methyl (3S)-3-(methylamino)butanoate (PubChem CID 58782001) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is methyl (3S)-3-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(methylamino)butanoate
PubChem CID58782001
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Namemethyl (3S)-3-(methylamino)butanoate
SMILESCN[C@@H](C)CC(=O)OC
InChIInChI=1S/C6H13NO2/c1-5(7-2)4-6(8)9-3/h5,7H,4H2,1-3H3/t5-/m0/s1
InChIKeyHMEOAJAQJYMXBL-YFKPBYRVSA-N
XLogP0.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(methylamino)butanoate?
The IUPAC name of methyl (3S)-3-(methylamino)butanoate (CID 58782001) is methyl (3S)-3-(methylamino)butanoate.
What is the SMILES notation for methyl (3S)-3-(methylamino)butanoate?
The canonical SMILES for methyl (3S)-3-(methylamino)butanoate is CN[C@@H](C)CC(=O)OC.
What is the InChIKey of methyl (3S)-3-(methylamino)butanoate?
The InChIKey is HMEOAJAQJYMXBL-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NO2/c1-5(7-2)4-6(8)9-3/h5,7H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of methyl (3S)-3-(methylamino)butanoate?
methyl (3S)-3-(methylamino)butanoate has a molecular weight of 131.18 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(methylamino)butanoate is sourced from PubChem (CID 58782001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).