methyl (3R)-3-[benzyl(methyl)amino]butanoate

C13H19NO2 — CID 11680162

IUPACmethyl (3R)-3-[benzyl(methyl)amino]butanoate
SMILESCOC(=O)C[C@@H](C)N(C)Cc1ccccc1
InChIInChI=1S/C13H19NO2/c1-11(9-13(15)16-3)14(2)10-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3/t11-/m1/s1
InChIKeyQHPOOEXYBVPKDB-LLVKDONJSA-N
MW221.30 g/mol
LogP2.07
Rot. Bonds5

About methyl (3R)-3-[benzyl(methyl)amino]butanoate

methyl (3R)-3-[benzyl(methyl)amino]butanoate (PubChem CID 11680162) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl (3R)-3-[benzyl(methyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[benzyl(methyl)amino]butanoate
PubChem CID11680162
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl (3R)-3-[benzyl(methyl)amino]butanoate
SMILESCOC(=O)C[C@@H](C)N(C)Cc1ccccc1
InChIInChI=1S/C13H19NO2/c1-11(9-13(15)16-3)14(2)10-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3/t11-/m1/s1
InChIKeyQHPOOEXYBVPKDB-LLVKDONJSA-N
XLogP2.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[benzyl(methyl)amino]butanehydrazide
CID 63568867
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
ethyl 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoate
CID 18379207
3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 70081456
2-[benzyl(methyl)amino]propyl carbonochloridate
CID 22165929
N-benzyl-N-methylbutan-2-amine
CID 15496809
1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
CID 102477689
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
methyl 3-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111719631
N-benzyl-N-methyl-1-phenylpropan-2-amine
CID 2341
ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate
CID 162687102
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[benzyl(methyl)amino]butanoate?
The IUPAC name of methyl (3R)-3-[benzyl(methyl)amino]butanoate (CID 11680162) is methyl (3R)-3-[benzyl(methyl)amino]butanoate.
What is the SMILES notation for methyl (3R)-3-[benzyl(methyl)amino]butanoate?
The canonical SMILES for methyl (3R)-3-[benzyl(methyl)amino]butanoate is COC(=O)C[C@@H](C)N(C)Cc1ccccc1.
What is the InChIKey of methyl (3R)-3-[benzyl(methyl)amino]butanoate?
The InChIKey is QHPOOEXYBVPKDB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19NO2/c1-11(9-13(15)16-3)14(2)10-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl (3R)-3-[benzyl(methyl)amino]butanoate?
methyl (3R)-3-[benzyl(methyl)amino]butanoate has a molecular weight of 221.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[benzyl(methyl)amino]butanoate is sourced from PubChem (CID 11680162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).