[ethoxycarbonyl(propyl)amino] benzoate

C13H17NO4 — CID 91465918

IUPAC[ethoxycarbonyl(propyl)amino] benzoate
SMILESCCCN(OC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C13H17NO4/c1-3-10-14(13(16)17-4-2)18-12(15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyVRPZPMJASWMKTA-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.63
Rot. Bonds4

About [ethoxycarbonyl(propyl)amino] benzoate

[ethoxycarbonyl(propyl)amino] benzoate (PubChem CID 91465918) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is [ethoxycarbonyl(propyl)amino] benzoate.

Molecular Properties

Compound Name[ethoxycarbonyl(propyl)amino] benzoate
PubChem CID91465918
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[ethoxycarbonyl(propyl)amino] benzoate
SMILESCCCN(OC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C13H17NO4/c1-3-10-14(13(16)17-4-2)18-12(15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyVRPZPMJASWMKTA-UHFFFAOYSA-N
XLogP2.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[methyl(propyl)amino] benzoate
CID 87875558
[acetyl(butyl)amino] benzoate
CID 152981173
CID 158970570
CID 158970570
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl benzoate;phthalic acid
CID 159584831
ethyl benzoate;sulfuryl dichloride
CID 159512060
benzoyloxy(benzyl)carbamic acid
CID 88793521
ethyl N-ethoxycarbonyl-N-[(E)-(2-oxo-1,2-diphenylethylidene)amino]carbamate
CID 102404707
[butyl(propan-2-yl)amino] benzoate
CID 163908227
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925

Frequently Asked Questions

What is the IUPAC name of [ethoxycarbonyl(propyl)amino] benzoate?
The IUPAC name of [ethoxycarbonyl(propyl)amino] benzoate (CID 91465918) is [ethoxycarbonyl(propyl)amino] benzoate.
What is the SMILES notation for [ethoxycarbonyl(propyl)amino] benzoate?
The canonical SMILES for [ethoxycarbonyl(propyl)amino] benzoate is CCCN(OC(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of [ethoxycarbonyl(propyl)amino] benzoate?
The InChIKey is VRPZPMJASWMKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-10-14(13(16)17-4-2)18-12(15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of [ethoxycarbonyl(propyl)amino] benzoate?
[ethoxycarbonyl(propyl)amino] benzoate has a molecular weight of 251.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxycarbonyl(propyl)amino] benzoate is sourced from PubChem (CID 91465918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).