methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride

C13H18ClNO4 — CID 171232319

IUPACmethyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1ccc(C(=O)OC)cc1.Cl
InChIInChI=1S/C13H17NO4.ClH/c1-3-18-12(15)8-11(14)9-4-6-10(7-5-9)13(16)17-2;/h4-7,11H,3,8,14H2,1-2H3;1H/t11-;/m0./s1
InChIKeyOCQHCJSWGXSQBM-MERQFXBCSA-N
MW287.74 g/mol
LogP1.85
Rot. Bonds5

About methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride

methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride (PubChem CID 171232319) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride
PubChem CID171232319
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Namemethyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1ccc(C(=O)OC)cc1.Cl
InChIInChI=1S/C13H17NO4.ClH/c1-3-18-12(15)8-11(14)9-4-6-10(7-5-9)13(16)17-2;/h4-7,11H,3,8,14H2,1-2H3;1H/t11-;/m0./s1
InChIKeyOCQHCJSWGXSQBM-MERQFXBCSA-N
XLogP1.85
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
ethyl 3-amino-3-(4-aminophenyl)propanoate
CID 90765917
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171212679
methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride
CID 171212703
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate
CID 170894742

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride (CID 171232319) is methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride is CCOC(=O)C[C@H](N)c1ccc(C(=O)OC)cc1.Cl.
What is the InChIKey of methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride?
The InChIKey is OCQHCJSWGXSQBM-MERQFXBCSA-N. The full InChI is InChI=1S/C13H17NO4.ClH/c1-3-18-12(15)8-11(14)9-4-6-10(7-5-9)13(16)17-2;/h4-7,11H,3,8,14H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride?
methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride has a molecular weight of 287.74 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride is sourced from PubChem (CID 171232319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).