4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid

C13H17NO5 — CID 139745157

IUPAC4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid
SMILESCCCCOC(=O)Oc1c(C(=O)O)ccc(N)c1C
InChIInChI=1S/C13H17NO5/c1-3-4-7-18-13(17)19-11-8(2)10(14)6-5-9(11)12(15)16/h5-6H,3-4,7,14H2,1-2H3,(H,15,16)
InChIKeyYEHZUJAMZGUWMD-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.59
Rot. Bonds5

About 4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid

4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid (PubChem CID 139745157) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid.

Molecular Properties

Compound Name4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid
PubChem CID139745157
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid
SMILESCCCCOC(=O)Oc1c(C(=O)O)ccc(N)c1C
InChIInChI=1S/C13H17NO5/c1-3-4-7-18-13(17)19-11-8(2)10(14)6-5-9(11)12(15)16/h5-6H,3-4,7,14H2,1-2H3,(H,15,16)
InChIKeyYEHZUJAMZGUWMD-UHFFFAOYSA-N
XLogP2.59
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid
CID 150789872
4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid
CID 139745061
3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid
CID 139741061
(4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate
CID 19886882
2-amino-5-heptoxybenzoic acid
CID 54888058
3-amino-2-pentoxybenzoic acid
CID 112579762
4-dodecoxycarbonyloxybenzoic acid
CID 54565697
(4-aminophenyl) decyl carbonate
CID 139745082
(10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate
CID 135239666
4-nonoxycarbonyloxybenzoic acid;hydrochloride
CID 67933333
4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid
CID 70524236
(2-aminophenyl) pentyl carbonate
CID 139745164

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid?
The IUPAC name of 4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid (CID 139745157) is 4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid.
What is the SMILES notation for 4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid?
The canonical SMILES for 4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid is CCCCOC(=O)Oc1c(C(=O)O)ccc(N)c1C.
What is the InChIKey of 4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid?
The InChIKey is YEHZUJAMZGUWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-4-7-18-13(17)19-11-8(2)10(14)6-5-9(11)12(15)16/h5-6H,3-4,7,14H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid?
4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid has a molecular weight of 267.28 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid is sourced from PubChem (CID 139745157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).