2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate

C17H21NO7 — CID 56504972

IUPAC2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C17H21NO7/c1-3-24-15(20)9-6-10-18-14(19)11-25-17(22)13-8-5-4-7-12(13)16(21)23-2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,18,19)
InChIKeyKPUWSZCDJCYBTB-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.09
Rot. Bonds9

About 2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate

2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 56504972) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
PubChem CID56504972
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C17H21NO7/c1-3-24-15(20)9-6-10-18-14(19)11-25-17(22)13-8-5-4-7-12(13)16(21)23-2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,18,19)
InChIKeyKPUWSZCDJCYBTB-UHFFFAOYSA-N
XLogP1.09
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate with MolForge

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Related Compounds

[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2407873
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 8887058
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841100
ethyl 4-[(2-methoxybenzoyl)amino]butanoate
CID 60637531
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013765
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2098293
ethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate
CID 3928760
ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride
CID 119944593
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42966247
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106461
ethyl 4-(3-phenoxypropanoylamino)butanoate
CID 60637552
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 35350220

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate (CID 56504972) is 2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate is CCOC(=O)CCCNC(=O)COC(=O)c1ccccc1C(=O)OC.
What is the InChIKey of 2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The InChIKey is KPUWSZCDJCYBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO7/c1-3-24-15(20)9-6-10-18-14(19)11-25-17(22)13-8-5-4-7-12(13)16(21)23-2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,18,19).
What are the key properties of 2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 351.36 g/mol, XLogP of 1.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 56504972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).