methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride

C14H20ClNO4 — CID 171243855

IUPACmethyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc([C@@H](N)C(C)(C)C(=O)OC)cc1.Cl
InChIInChI=1S/C14H19NO4.ClH/c1-14(2,13(17)19-4)11(15)9-5-7-10(8-6-9)12(16)18-3;/h5-8,11H,15H2,1-4H3;1H/t11-;/m1./s1
InChIKeyWIRMYLIEXXIWPQ-RFVHGSKJSA-N
MW301.77 g/mol
LogP2.09
Rot. Bonds4

About methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride

methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride (PubChem CID 171243855) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
PubChem CID171243855
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Namemethyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc([C@@H](N)C(C)(C)C(=O)OC)cc1.Cl
InChIInChI=1S/C14H19NO4.ClH/c1-14(2,13(17)19-4)11(15)9-5-7-10(8-6-9)12(16)18-3;/h5-8,11H,15H2,1-4H3;1H/t11-;/m1./s1
InChIKeyWIRMYLIEXXIWPQ-RFVHGSKJSA-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

Analyze methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride with MolForge

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Related Compounds

methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171250944
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249298
methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate
CID 171245582
methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate
CID 116940309
methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171240144
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
methyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate
CID 171252016
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride (CID 171243855) is methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride is COC(=O)c1ccc([C@@H](N)C(C)(C)C(=O)OC)cc1.Cl.
What is the InChIKey of methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride?
The InChIKey is WIRMYLIEXXIWPQ-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H19NO4.ClH/c1-14(2,13(17)19-4)11(15)9-5-7-10(8-6-9)12(16)18-3;/h5-8,11H,15H2,1-4H3;1H/t11-;/m1./s1.
What are the key properties of methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride?
methyl 4-[(1R)-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 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride is sourced from PubChem (CID 171243855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).