methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride

C14H20ClNO4 — CID 171250944

IUPACmethyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@H](N)C(C)(C)C(=O)OC)c1.Cl
InChIInChI=1S/C14H19NO4.ClH/c1-14(2,13(17)19-4)11(15)9-6-5-7-10(8-9)12(16)18-3;/h5-8,11H,15H2,1-4H3;1H/t11-;/m0./s1
InChIKeyRXZVWADQLQJJSQ-MERQFXBCSA-N
MW301.77 g/mol
LogP2.09
Rot. Bonds4

About methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride

methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride (PubChem CID 171250944) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
PubChem CID171250944
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Namemethyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@H](N)C(C)(C)C(=O)OC)c1.Cl
InChIInChI=1S/C14H19NO4.ClH/c1-14(2,13(17)19-4)11(15)9-6-5-7-10(8-9)12(16)18-3;/h5-8,11H,15H2,1-4H3;1H/t11-;/m0./s1
InChIKeyRXZVWADQLQJJSQ-MERQFXBCSA-N
XLogP2.09
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171243855
methyl (3S)-3-amino-3-(3-iodophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171249940
methyl (3R)-3-amino-2,2-dimethyl-3-(3-phenylphenyl)propanoate;hydrochloride
CID 171244491
methyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate
CID 171250953
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
CID 171239221
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate
CID 171249651
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride (CID 171250944) is methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride is COC(=O)c1cccc([C@H](N)C(C)(C)C(=O)OC)c1.Cl.
What is the InChIKey of methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride?
The InChIKey is RXZVWADQLQJJSQ-MERQFXBCSA-N. The full InChI is InChI=1S/C14H19NO4.ClH/c1-14(2,13(17)19-4)11(15)9-6-5-7-10(8-9)12(16)18-3;/h5-8,11H,15H2,1-4H3;1H/t11-;/m0./s1.
What are the key properties of methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride?
methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride has a molecular weight of 301.77 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride is sourced from PubChem (CID 171250944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).