methyl 4-(3-amino-2-methyl-3-oxopropyl)benzoate

C12H15NO3 — CID 156541376

IUPACmethyl 4-(3-amino-2-methyl-3-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(CC(C)C(N)=O)cc1
InChIInChI=1S/C12H15NO3/c1-8(11(13)14)7-9-3-5-10(6-4-9)12(15)16-2/h3-6,8H,7H2,1-2H3,(H2,13,14)
InChIKeyBQMPTNXKUHLZJB-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.14
Rot. Bonds4

About methyl 4-(3-amino-2-methyl-3-oxopropyl)benzoate

methyl 4-(3-amino-2-methyl-3-oxopropyl)benzoate (PubChem CID 156541376) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 4-(3-amino-2-methyl-3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-amino-2-methyl-3-oxopropyl)benzoate
PubChem CID156541376
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 4-(3-amino-2-methyl-3-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(CC(C)C(N)=O)cc1
InChIInChI=1S/C12H15NO3/c1-8(11(13)14)7-9-3-5-10(6-4-9)12(15)16-2/h3-6,8H,7H2,1-2H3,(H2,13,14)
InChIKeyBQMPTNXKUHLZJB-UHFFFAOYSA-N
XLogP1.14
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-2-methyl-3-oxopropyl)benzoate?
The IUPAC name of methyl 4-(3-amino-2-methyl-3-oxopropyl)benzoate (CID 156541376) is methyl 4-(3-amino-2-methyl-3-oxopropyl)benzoate.
What is the SMILES notation for methyl 4-(3-amino-2-methyl-3-oxopropyl)benzoate?
The canonical SMILES for methyl 4-(3-amino-2-methyl-3-oxopropyl)benzoate is COC(=O)c1ccc(CC(C)C(N)=O)cc1.
What is the InChIKey of methyl 4-(3-amino-2-methyl-3-oxopropyl)benzoate?
The InChIKey is BQMPTNXKUHLZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(11(13)14)7-9-3-5-10(6-4-9)12(15)16-2/h3-6,8H,7H2,1-2H3,(H2,13,14).
What are the key properties of methyl 4-(3-amino-2-methyl-3-oxopropyl)benzoate?
methyl 4-(3-amino-2-methyl-3-oxopropyl)benzoate has a molecular weight of 221.26 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-2-methyl-3-oxopropyl)benzoate is sourced from PubChem (CID 156541376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).