[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate

C20H23NO6 — CID 8013359

IUPAC[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)Nc2cccc(C)c2)cc(OC)c1OC
InChIInChI=1S/C20H23NO6/c1-12-7-6-8-15(9-12)21-19(22)13(2)27-20(23)14-10-16(24-3)18(26-5)17(11-14)25-4/h6-11,13H,1-5H3,(H,21,22)/t13-/m1/s1
InChIKeyGWWYKCHWPNKFFA-CYBMUJFWSA-N
MW373.41 g/mol
LogP3.20
Rot. Bonds7

About [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate (PubChem CID 8013359) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
PubChem CID8013359
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)Nc2cccc(C)c2)cc(OC)c1OC
InChIInChI=1S/C20H23NO6/c1-12-7-6-8-15(9-12)21-19(22)13(2)27-20(23)14-10-16(24-3)18(26-5)17(11-14)25-4/h6-11,13H,1-5H3,(H,21,22)/t13-/m1/s1
InChIKeyGWWYKCHWPNKFFA-CYBMUJFWSA-N
XLogP3.20
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681238
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9125888
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811489
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate
CID 55424346
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate
CID 3451323
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011091
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55374714
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42968015
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838412

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate (CID 8013359) is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@H](C)C(=O)Nc2cccc(C)c2)cc(OC)c1OC.
What is the InChIKey of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is GWWYKCHWPNKFFA-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23NO6/c1-12-7-6-8-15(9-12)21-19(22)13(2)27-20(23)14-10-16(24-3)18(26-5)17(11-14)25-4/h6-11,13H,1-5H3,(H,21,22)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 373.41 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 8013359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).