3-(butoxycarbonylamino)benzoic acid

C12H15NO4 — CID 70253445

IUPAC3-(butoxycarbonylamino)benzoic acid
SMILESCCCCOC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-2-3-7-17-12(16)13-10-6-4-5-9(8-10)11(14)15/h4-6,8H,2-3,7H2,1H3,(H,13,16)(H,14,15)
InChIKeyXXWNATNWOYPROU-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.73
Rot. Bonds5

About 3-(butoxycarbonylamino)benzoic acid

3-(butoxycarbonylamino)benzoic acid (PubChem CID 70253445) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-(butoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name3-(butoxycarbonylamino)benzoic acid
PubChem CID70253445
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name3-(butoxycarbonylamino)benzoic acid
SMILESCCCCOC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-2-3-7-17-12(16)13-10-6-4-5-9(8-10)11(14)15/h4-6,8H,2-3,7H2,1H3,(H,13,16)(H,14,15)
InChIKeyXXWNATNWOYPROU-UHFFFAOYSA-N
XLogP2.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.73
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

propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
2-[3-(butoxycarbonylamino)phenyl]acetic acid
CID 70264268
dodecyl N-phenylcarbamate
CID 521818
3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945
4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953083
[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105211
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
propyl N-(3-bromophenyl)carbamate
CID 19165876
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
5-(dodecoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000995
methyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate
CID 174533776
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336

Frequently Asked Questions

What is the IUPAC name of 3-(butoxycarbonylamino)benzoic acid?
The IUPAC name of 3-(butoxycarbonylamino)benzoic acid (CID 70253445) is 3-(butoxycarbonylamino)benzoic acid.
What is the SMILES notation for 3-(butoxycarbonylamino)benzoic acid?
The canonical SMILES for 3-(butoxycarbonylamino)benzoic acid is CCCCOC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(butoxycarbonylamino)benzoic acid?
The InChIKey is XXWNATNWOYPROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-3-7-17-12(16)13-10-6-4-5-9(8-10)11(14)15/h4-6,8H,2-3,7H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 3-(butoxycarbonylamino)benzoic acid?
3-(butoxycarbonylamino)benzoic acid has a molecular weight of 237.26 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxycarbonylamino)benzoic acid is sourced from PubChem (CID 70253445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).