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

C13H17NO4 — CID 82316695

IUPACmethyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
SMILESCOC(=O)c1ccc(NCC(C)C(=O)OC)cc1
InChIInChI=1S/C13H17NO4/c1-9(12(15)17-2)8-14-11-6-4-10(5-7-11)13(16)18-3/h4-7,9,14H,8H2,1-3H3
InChIKeyUENQIQGQAXEONC-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.69
Rot. Bonds5

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

methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate (PubChem CID 82316695) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
PubChem CID82316695
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
SMILESCOC(=O)c1ccc(NCC(C)C(=O)OC)cc1
InChIInChI=1S/C13H17NO4/c1-9(12(15)17-2)8-14-11-6-4-10(5-7-11)13(16)18-3/h4-7,9,14H,8H2,1-3H3
InChIKeyUENQIQGQAXEONC-UHFFFAOYSA-N
XLogP1.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316672
methyl 4-(2-methylpropylamino)benzoate
CID 12045610
methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316702
methyl 3-(4-ethoxyanilino)-2-methylpropanoate
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CID 15530433
methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate
CID 63179747
methyl 2-methyl-3-(4-piperidin-1-ylanilino)propanoate
CID 63179793
methyl 3-(3-ethylanilino)-2-methylpropanoate
CID 43538563
methyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate
CID 43538373
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate
CID 107621442
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate
CID 43538500

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate?
The IUPAC name of methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate (CID 82316695) is methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate?
The canonical SMILES for methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate is COC(=O)c1ccc(NCC(C)C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate?
The InChIKey is UENQIQGQAXEONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(12(15)17-2)8-14-11-6-4-10(5-7-11)13(16)18-3/h4-7,9,14H,8H2,1-3H3.
What are the key properties of methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate?
methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate has a molecular weight of 251.28 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate is sourced from PubChem (CID 82316695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).