methyl 2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate

C18H21NO3 — CID 14022808

IUPACmethyl 2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate
SMILESCOC(=O)C(CNCc1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-22-18(21)16(17(20)15-10-6-3-7-11-15)13-19-12-14-8-4-2-5-9-14/h2-11,16-17,19-20H,12-13H2,1H3
InChIKeyGRLGQSCFDRCFOG-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.30
Rot. Bonds7

About methyl 2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate

methyl 2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate (PubChem CID 14022808) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate
PubChem CID14022808
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl 2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate
SMILESCOC(=O)C(CNCc1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-22-18(21)16(17(20)15-10-6-3-7-11-15)13-19-12-14-8-4-2-5-9-14/h2-11,16-17,19-20H,12-13H2,1H3
InChIKeyGRLGQSCFDRCFOG-UHFFFAOYSA-N
XLogP2.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.30
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-hydroxy-3-phenylpropanoate?
The IUPAC name of methyl 2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate (CID 14022808) is methyl 2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate is COC(=O)C(CNCc1ccccc1)C(O)c1ccccc1.
What is the InChIKey of methyl 2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate?
The InChIKey is GRLGQSCFDRCFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-22-18(21)16(17(20)15-10-6-3-7-11-15)13-19-12-14-8-4-2-5-9-14/h2-11,16-17,19-20H,12-13H2,1H3.
What are the key properties of methyl 2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate?
methyl 2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate has a molecular weight of 299.37 g/mol, XLogP of 2.30, 7 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-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 14022808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).