methyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate

C18H19NO4 — CID 170884039

IUPACmethyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2CC(N)C(=O)OC)cc1
InChIInChI=1S/C18H19NO4/c1-22-17(20)13-9-7-12(8-10-13)15-6-4-3-5-14(15)11-16(19)18(21)23-2/h3-10,16H,11,19H2,1-2H3
InChIKeySYWLAOIOCVMWBY-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.18
Rot. Bonds5

About methyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate

methyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate (PubChem CID 170884039) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate
PubChem CID170884039
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2CC(N)C(=O)OC)cc1
InChIInChI=1S/C18H19NO4/c1-22-17(20)13-9-7-12(8-10-13)15-6-4-3-5-14(15)11-16(19)18(21)23-2/h3-10,16H,11,19H2,1-2H3
InChIKeySYWLAOIOCVMWBY-UHFFFAOYSA-N
XLogP2.18
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-amino-3-[2-(2-ethylphenyl)phenyl]propanoate
CID 90931571
methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate
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methyl 2-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 151281011
methyl 4-[2-(2-aminoethyl)phenyl]benzoate
CID 1393592
methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate
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methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
methyl 2-amino-3-[4-(2-chlorophenyl)phenyl]propanoate
CID 90923119
ethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 170885673
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
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CID 69489037

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate?
The IUPAC name of methyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate (CID 170884039) is methyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate is COC(=O)c1ccc(-c2ccccc2CC(N)C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate?
The InChIKey is SYWLAOIOCVMWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-17(20)13-9-7-12(8-10-13)15-6-4-3-5-14(15)11-16(19)18(21)23-2/h3-10,16H,11,19H2,1-2H3.
What are the key properties of methyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate?
methyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate has a molecular weight of 313.35 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate is sourced from PubChem (CID 170884039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).