2-(butoxycarbonylamino)-6-propylbenzoic acid

C15H21NO4 — CID 19845692

IUPAC2-(butoxycarbonylamino)-6-propylbenzoic acid
SMILESCCCCOC(=O)Nc1cccc(CCC)c1C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-5-10-20-15(19)16-12-9-6-8-11(7-4-2)13(12)14(17)18/h6,8-9H,3-5,7,10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyLOEGSNAWFJKKDF-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.69
Rot. Bonds7

About 2-(butoxycarbonylamino)-6-propylbenzoic acid

2-(butoxycarbonylamino)-6-propylbenzoic acid (PubChem CID 19845692) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-6-propylbenzoic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-6-propylbenzoic acid
PubChem CID19845692
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-(butoxycarbonylamino)-6-propylbenzoic acid
SMILESCCCCOC(=O)Nc1cccc(CCC)c1C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-5-10-20-15(19)16-12-9-6-8-11(7-4-2)13(12)14(17)18/h6,8-9H,3-5,7,10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyLOEGSNAWFJKKDF-UHFFFAOYSA-N
XLogP3.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(butoxycarbonylamino)-6-butylbenzoic acid
CID 19845684
2-ethyl-6-(propoxycarbonylamino)benzoic acid
CID 19845860
2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid
CID 19845780
3-[2-(butoxycarbonylamino)phenyl]propanoic acid
CID 70037125
butyl N-(2,6-diethylphenyl)carbamate
CID 19174090
3-(decoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000845
methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate
CID 139715263
methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate
CID 108745812
butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 141353878
pentyl N-(2,3-dimethylphenyl)carbamate
CID 67224128
butyl N-(2-sulfamoylphenyl)carbamate
CID 140550140
3-(butoxycarbonylamino)benzoic acid
CID 70253445

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-6-propylbenzoic acid?
The IUPAC name of 2-(butoxycarbonylamino)-6-propylbenzoic acid (CID 19845692) is 2-(butoxycarbonylamino)-6-propylbenzoic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-6-propylbenzoic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-6-propylbenzoic acid is CCCCOC(=O)Nc1cccc(CCC)c1C(=O)O.
What is the InChIKey of 2-(butoxycarbonylamino)-6-propylbenzoic acid?
The InChIKey is LOEGSNAWFJKKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-5-10-20-15(19)16-12-9-6-8-11(7-4-2)13(12)14(17)18/h6,8-9H,3-5,7,10H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 2-(butoxycarbonylamino)-6-propylbenzoic acid?
2-(butoxycarbonylamino)-6-propylbenzoic acid has a molecular weight of 279.34 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-6-propylbenzoic acid is sourced from PubChem (CID 19845692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).