4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate

C20H21NO5 — CID 42898779

IUPAC4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H21NO5/c1-14(18(22)21(2)13-15-7-5-4-6-8-15)26-20(24)17-11-9-16(10-12-17)19(23)25-3/h4-12,14H,13H2,1-3H3
InChIKeyBKRGGTPKSMGTOS-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.68
Rot. Bonds6

About 4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 42898779) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID42898779
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H21NO5/c1-14(18(22)21(2)13-15-7-5-4-6-8-15)26-20(24)17-11-9-16(10-12-17)19(23)25-3/h4-12,14H,13H2,1-3H3
InChIKeyBKRGGTPKSMGTOS-UHFFFAOYSA-N
XLogP2.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 46789221
N-benzyl-2-methoxy-N-methylpropanamide
CID 112685507
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(cyclopropanecarbonylamino)benzoate
CID 46792773
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55379698
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 43012211
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 46660030
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 2123017
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 55404186
[(2R)-1-(dibenzylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624891
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170411
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666770
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate
CID 55380208

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate (CID 42898779) is 4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of 4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is BKRGGTPKSMGTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-14(18(22)21(2)13-15-7-5-4-6-8-15)26-20(24)17-11-9-16(10-12-17)19(23)25-3/h4-12,14H,13H2,1-3H3.
What are the key properties of 4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 42898779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).