methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate

C12H18N2O2 — CID 93035101

IUPACmethyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate
SMILESCOC(=O)[C@@H](C)CN(C)Cc1cccnc1
InChIInChI=1S/C12H18N2O2/c1-10(12(15)16-3)8-14(2)9-11-5-4-6-13-7-11/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyDFWSXYLIJKMBKW-JTQLQIEISA-N
MW222.29 g/mol
LogP1.32
Rot. Bonds5

About methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate

methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate (PubChem CID 93035101) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate
PubChem CID93035101
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate
SMILESCOC(=O)[C@@H](C)CN(C)Cc1cccnc1
InChIInChI=1S/C12H18N2O2/c1-10(12(15)16-3)8-14(2)9-11-5-4-6-13-7-11/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyDFWSXYLIJKMBKW-JTQLQIEISA-N
XLogP1.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 64582503
methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate
CID 115188075
methyl 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 43398385
methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate
CID 93035167
methyl 2-methyl-3-[methyl(pyridin-2-ylmethyl)amino]propanoate
CID 43565155
3-N-methyl-3-N-(pyridin-3-ylmethyl)propane-1,2,3-triamine
CID 115119904
N,5-dimethyl-N-(pyridin-3-ylmethyl)hexan-1-amine
CID 59176505
N,2-dimethyl-3-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]propanamide
CID 75439559
1-(2-methylpropylamino)-3-[methyl(pyridin-3-ylmethyl)amino]propan-2-ol
CID 115474925
4-hydroxy-5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 115122746
2,2-diethoxy-N-methyl-N-(pyridin-3-ylmethyl)ethanamine
CID 55247242
methyl (2S)-2-(pyridin-3-ylmethylamino)propanoate
CID 43723601

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate (CID 93035101) is methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate is COC(=O)[C@@H](C)CN(C)Cc1cccnc1.
What is the InChIKey of methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate?
The InChIKey is DFWSXYLIJKMBKW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O2/c1-10(12(15)16-3)8-14(2)9-11-5-4-6-13-7-11/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate?
methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate has a molecular weight of 222.29 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate is sourced from PubChem (CID 93035101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).