methyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate

C15H21NO6 — CID 131859449

IUPACmethyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate
SMILESCCC(N)(C(=O)OC)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H21NO6/c1-6-15(16,14(18)22-5)13(17)9-7-10(19-2)12(21-4)11(8-9)20-3/h7-8H,6,16H2,1-5H3
InChIKeySWEMXWOQMNMZEP-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.18
Rot. Bonds7

About methyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate

methyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate (PubChem CID 131859449) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is methyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate
PubChem CID131859449
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Namemethyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate
SMILESCCC(N)(C(=O)OC)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H21NO6/c1-6-15(16,14(18)22-5)13(17)9-7-10(19-2)12(21-4)11(8-9)20-3/h7-8H,6,16H2,1-5H3
InChIKeySWEMXWOQMNMZEP-UHFFFAOYSA-N
XLogP1.18
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate
CID 19020979
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide
CID 114307867
3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide
CID 709973
N-(2-cyanobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 51089527
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
3-bromo-4,5-dimethoxybenzamide
CID 900808
[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022
N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide
CID 40584793
N-(2-amino-2-ethylbutyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 119639659

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate?
The IUPAC name of methyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate (CID 131859449) is methyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate.
What is the SMILES notation for methyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate?
The canonical SMILES for methyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate is CCC(N)(C(=O)OC)C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate?
The InChIKey is SWEMXWOQMNMZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-6-15(16,14(18)22-5)13(17)9-7-10(19-2)12(21-4)11(8-9)20-3/h7-8H,6,16H2,1-5H3.
What are the key properties of methyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate?
methyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate has a molecular weight of 311.33 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate is sourced from PubChem (CID 131859449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).