methyl (2R)-2-(benzylamino)butanoate

C12H17NO2 — CID 10727030

IUPACmethyl (2R)-2-(benzylamino)butanoate
SMILESCC[C@@H](NCc1ccccc1)C(=O)OC
InChIInChI=1S/C12H17NO2/c1-3-11(12(14)15-2)13-9-10-7-5-4-6-8-10/h4-8,11,13H,3,9H2,1-2H3/t11-/m1/s1
InChIKeyVKXJALJQJXRIBP-LLVKDONJSA-N
MW207.27 g/mol
LogP1.73
Rot. Bonds5

About methyl (2R)-2-(benzylamino)butanoate

methyl (2R)-2-(benzylamino)butanoate (PubChem CID 10727030) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl (2R)-2-(benzylamino)butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(benzylamino)butanoate
PubChem CID10727030
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl (2R)-2-(benzylamino)butanoate
SMILESCC[C@@H](NCc1ccccc1)C(=O)OC
InChIInChI=1S/C12H17NO2/c1-3-11(12(14)15-2)13-9-10-7-5-4-6-8-10/h4-8,11,13H,3,9H2,1-2H3/t11-/m1/s1
InChIKeyVKXJALJQJXRIBP-LLVKDONJSA-N
XLogP1.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(benzylamino)butanoate?
The IUPAC name of methyl (2R)-2-(benzylamino)butanoate (CID 10727030) is methyl (2R)-2-(benzylamino)butanoate.
What is the SMILES notation for methyl (2R)-2-(benzylamino)butanoate?
The canonical SMILES for methyl (2R)-2-(benzylamino)butanoate is CC[C@@H](NCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-(benzylamino)butanoate?
The InChIKey is VKXJALJQJXRIBP-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-11(12(14)15-2)13-9-10-7-5-4-6-8-10/h4-8,11,13H,3,9H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (2R)-2-(benzylamino)butanoate?
methyl (2R)-2-(benzylamino)butanoate has a molecular weight of 207.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(benzylamino)butanoate is sourced from PubChem (CID 10727030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).