1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate

C17H23NO6 — CID 174331683

IUPAC1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate
SMILESCCCC(C(=O)OCC)C(=O)OCCOC(=O)c1cccc(N)c1
InChIInChI=1S/C17H23NO6/c1-3-6-14(16(20)22-4-2)17(21)24-10-9-23-15(19)12-7-5-8-13(18)11-12/h5,7-8,11,14H,3-4,6,9-10,18H2,1-2H3
InChIKeyPSXQGZCXYMNFFB-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.95
Rot. Bonds9

About 1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate

1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate (PubChem CID 174331683) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate.

Molecular Properties

Compound Name1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate
PubChem CID174331683
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate
SMILESCCCC(C(=O)OCC)C(=O)OCCOC(=O)c1cccc(N)c1
InChIInChI=1S/C17H23NO6/c1-3-6-14(16(20)22-4-2)17(21)24-10-9-23-15(19)12-7-5-8-13(18)11-12/h5,7-8,11,14H,3-4,6,9-10,18H2,1-2H3
InChIKeyPSXQGZCXYMNFFB-UHFFFAOYSA-N
XLogP1.95
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.95
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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tetradecyl 3-aminobenzoate
CID 139931873
2-methylpropyl 3-aminobenzoate
CID 15914844
diethyl benzene-1,3-dicarboxylate
CID 12491
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
3-(dimethylamino)propyl 3-aminobenzoate
CID 114526412
(2,4,6-trimethylphenyl)methyl 3-aminobenzoate
CID 62548298
2-(2-methylpropylamino)ethyl 3-aminobenzoate
CID 11115
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate
CID 60720895
ethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate
CID 154574450
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
2-cyanoethyl 3-aminobenzoate
CID 163381555
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate?
The IUPAC name of 1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate (CID 174331683) is 1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate.
What is the SMILES notation for 1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate?
The canonical SMILES for 1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate is CCCC(C(=O)OCC)C(=O)OCCOC(=O)c1cccc(N)c1.
What is the InChIKey of 1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate?
The InChIKey is PSXQGZCXYMNFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-3-6-14(16(20)22-4-2)17(21)24-10-9-23-15(19)12-7-5-8-13(18)11-12/h5,7-8,11,14H,3-4,6,9-10,18H2,1-2H3.
What are the key properties of 1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate?
1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate has a molecular weight of 337.37 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate is sourced from PubChem (CID 174331683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).