methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride

C12H16ClNO4 — CID 69315585

IUPACmethyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(C[C@H](N)C(=O)OC)c1.Cl
InChIInChI=1S/C12H15NO4.ClH/c1-16-11(14)9-5-3-4-8(6-9)7-10(13)12(15)17-2;/h3-6,10H,7,13H2,1-2H3;1H/t10-;/m0./s1
InChIKeyOHNVVSWDIYCFOW-PPHPATTJSA-N
MW273.72 g/mol
LogP0.94
Rot. Bonds4

About methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride

methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride (PubChem CID 69315585) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
PubChem CID69315585
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Namemethyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(C[C@H](N)C(=O)OC)c1.Cl
InChIInChI=1S/C12H15NO4.ClH/c1-16-11(14)9-5-3-4-8(6-9)7-10(13)12(15)17-2;/h3-6,10H,7,13H2,1-2H3;1H/t10-;/m0./s1
InChIKeyOHNVVSWDIYCFOW-PPHPATTJSA-N
XLogP0.94
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
CID 14334484
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403
methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate
CID 92845848
methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride
CID 69266366
methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride
CID 120992458
methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate
CID 171238413
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-(2-aminoethyl)benzoate
CID 10511548
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride (CID 69315585) is methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride is COC(=O)c1cccc(C[C@H](N)C(=O)OC)c1.Cl.
What is the InChIKey of methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride?
The InChIKey is OHNVVSWDIYCFOW-PPHPATTJSA-N. The full InChI is InChI=1S/C12H15NO4.ClH/c1-16-11(14)9-5-3-4-8(6-9)7-10(13)12(15)17-2;/h3-6,10H,7,13H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride?
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride has a molecular weight of 273.72 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride is sourced from PubChem (CID 69315585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).