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

C13H17NO4 — CID 82316702

IUPACmethyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
SMILESCOC(=O)c1cccc(NCC(C)C(=O)OC)c1
InChIInChI=1S/C13H17NO4/c1-9(12(15)17-2)8-14-11-6-4-5-10(7-11)13(16)18-3/h4-7,9,14H,8H2,1-3H3
InChIKeyLPHCWGYKKREQEM-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.69
Rot. Bonds5

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

methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate (PubChem CID 82316702) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
PubChem CID82316702
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
SMILESCOC(=O)c1cccc(NCC(C)C(=O)OC)c1
InChIInChI=1S/C13H17NO4/c1-9(12(15)17-2)8-14-11-6-4-5-10(7-11)13(16)18-3/h4-7,9,14H,8H2,1-3H3
InChIKeyLPHCWGYKKREQEM-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

prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82534103
methyl 3-(3-bromoanilino)-2-methylpropanoate
CID 43538528
methyl 3-(3-ethylanilino)-2-methylpropanoate
CID 43538563
methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316695
methyl 3-(2-phenylpropylamino)benzoate
CID 43321749
methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 108992868
methyl 3-[(4-amino-3-methylbutyl)amino]benzoate
CID 114987360
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate
CID 178109446
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
CID 70265363
CID 70265363
CID 159558349
CID 159558349

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate?
The IUPAC name of methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate (CID 82316702) is methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate?
The canonical SMILES for methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate is COC(=O)c1cccc(NCC(C)C(=O)OC)c1.
What is the InChIKey of methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate?
The InChIKey is LPHCWGYKKREQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(12(15)17-2)8-14-11-6-4-5-10(7-11)13(16)18-3/h4-7,9,14H,8H2,1-3H3.
What are the key properties of methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate?
methyl 3-[(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 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate is sourced from PubChem (CID 82316702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).