propyl 3-(butoxycarbonylamino)benzoate

C15H21NO4 — CID 19172785

IUPACpropyl 3-(butoxycarbonylamino)benzoate
SMILESCCCCOC(=O)Nc1cccc(C(=O)OCCC)c1
InChIInChI=1S/C15H21NO4/c1-3-5-10-20-15(18)16-13-8-6-7-12(11-13)14(17)19-9-4-2/h6-8,11H,3-5,9-10H2,1-2H3,(H,16,18)
InChIKeyXSNOWBJGZVQXQT-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.60
Rot. Bonds7

About propyl 3-(butoxycarbonylamino)benzoate

propyl 3-(butoxycarbonylamino)benzoate (PubChem CID 19172785) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is propyl 3-(butoxycarbonylamino)benzoate.

Molecular Properties

Compound Namepropyl 3-(butoxycarbonylamino)benzoate
PubChem CID19172785
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namepropyl 3-(butoxycarbonylamino)benzoate
SMILESCCCCOC(=O)Nc1cccc(C(=O)OCCC)c1
InChIInChI=1S/C15H21NO4/c1-3-5-10-20-15(18)16-13-8-6-7-12(11-13)14(17)19-9-4-2/h6-8,11H,3-5,9-10H2,1-2H3,(H,16,18)
InChIKeyXSNOWBJGZVQXQT-UHFFFAOYSA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(butoxycarbonylamino)benzoic acid
CID 70253445
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649
butyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 19166278
propyl N-(3-bromophenyl)carbamate
CID 19165876
propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19171675
propyl 3-(methylcarbamothioylamino)benzoate
CID 2185770
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
butyl 3-carbamoylbenzoate
CID 112725414
butyl 3-[[2-(2-methoxyphenoxy)acetyl]amino]benzoate
CID 19165843
propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate
CID 2787450
butyl 3-(3-hydroxypropylamino)benzoate
CID 82096520
dodecyl 3-(chloroamino)benzoate
CID 88633538

Frequently Asked Questions

What is the IUPAC name of propyl 3-(butoxycarbonylamino)benzoate?
The IUPAC name of propyl 3-(butoxycarbonylamino)benzoate (CID 19172785) is propyl 3-(butoxycarbonylamino)benzoate.
What is the SMILES notation for propyl 3-(butoxycarbonylamino)benzoate?
The canonical SMILES for propyl 3-(butoxycarbonylamino)benzoate is CCCCOC(=O)Nc1cccc(C(=O)OCCC)c1.
What is the InChIKey of propyl 3-(butoxycarbonylamino)benzoate?
The InChIKey is XSNOWBJGZVQXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-5-10-20-15(18)16-13-8-6-7-12(11-13)14(17)19-9-4-2/h6-8,11H,3-5,9-10H2,1-2H3,(H,16,18).
What are the key properties of propyl 3-(butoxycarbonylamino)benzoate?
propyl 3-(butoxycarbonylamino)benzoate has a molecular weight of 279.34 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(butoxycarbonylamino)benzoate is sourced from PubChem (CID 19172785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).