methyl 2-[(benzylamino)methyl]-3-hydroxybutanoate

C13H19NO3 — CID 14022814

IUPACmethyl 2-[(benzylamino)methyl]-3-hydroxybutanoate
SMILESCOC(=O)C(CNCc1ccccc1)C(C)O
InChIInChI=1S/C13H19NO3/c1-10(15)12(13(16)17-2)9-14-8-11-6-4-3-5-7-11/h3-7,10,12,14-15H,8-9H2,1-2H3
InChIKeyABKGMZSDGMTHIO-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.95
Rot. Bonds6

About methyl 2-[(benzylamino)methyl]-3-hydroxybutanoate

methyl 2-[(benzylamino)methyl]-3-hydroxybutanoate (PubChem CID 14022814) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 2-[(benzylamino)methyl]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 2-[(benzylamino)methyl]-3-hydroxybutanoate
PubChem CID14022814
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 2-[(benzylamino)methyl]-3-hydroxybutanoate
SMILESCOC(=O)C(CNCc1ccccc1)C(C)O
InChIInChI=1S/C13H19NO3/c1-10(15)12(13(16)17-2)9-14-8-11-6-4-3-5-7-11/h3-7,10,12,14-15H,8-9H2,1-2H3
InChIKeyABKGMZSDGMTHIO-UHFFFAOYSA-N
XLogP0.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(benzylamino)methyl]-3-hydroxybutanoate?
The IUPAC name of methyl 2-[(benzylamino)methyl]-3-hydroxybutanoate (CID 14022814) is methyl 2-[(benzylamino)methyl]-3-hydroxybutanoate.
What is the SMILES notation for methyl 2-[(benzylamino)methyl]-3-hydroxybutanoate?
The canonical SMILES for methyl 2-[(benzylamino)methyl]-3-hydroxybutanoate is COC(=O)C(CNCc1ccccc1)C(C)O.
What is the InChIKey of methyl 2-[(benzylamino)methyl]-3-hydroxybutanoate?
The InChIKey is ABKGMZSDGMTHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(15)12(13(16)17-2)9-14-8-11-6-4-3-5-7-11/h3-7,10,12,14-15H,8-9H2,1-2H3.
What are the key properties of methyl 2-[(benzylamino)methyl]-3-hydroxybutanoate?
methyl 2-[(benzylamino)methyl]-3-hydroxybutanoate has a molecular weight of 237.30 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(benzylamino)methyl]-3-hydroxybutanoate is sourced from PubChem (CID 14022814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).