methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate

C12H17NO3 — CID 13358917

IUPACmethyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(O)Cc1ccccc1
InChIInChI=1S/C12H17NO3/c1-10(12(14)16-2)8-13(15)9-11-6-4-3-5-7-11/h3-7,10,15H,8-9H2,1-2H3
InChIKeySELBSLXEAPLQEH-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.69
Rot. Bonds5

About methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate

methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate (PubChem CID 13358917) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
PubChem CID13358917
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(O)Cc1ccccc1
InChIInChI=1S/C12H17NO3/c1-10(12(14)16-2)8-13(15)9-11-6-4-3-5-7-11/h3-7,10,15H,8-9H2,1-2H3
InChIKeySELBSLXEAPLQEH-UHFFFAOYSA-N
XLogP1.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]propanoate
CID 62011888
1-[benzyl(hydroxy)amino]propan-2-ol
CID 14957155
methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate
CID 51107101
methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate
CID 125496724
methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate
CID 61163621
methyl (2R)-3-[benzyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate
CID 94819168
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
methyl (2R)-2-chloro-3-(dibenzylamino)propanoate
CID 11709488
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
methyl 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 43398385

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate (CID 13358917) is methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate is COC(=O)C(C)CN(O)Cc1ccccc1.
What is the InChIKey of methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate?
The InChIKey is SELBSLXEAPLQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-10(12(14)16-2)8-13(15)9-11-6-4-3-5-7-11/h3-7,10,15H,8-9H2,1-2H3.
What are the key properties of methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate?
methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate has a molecular weight of 223.27 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate is sourced from PubChem (CID 13358917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).