4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid

C12H15NO5 — CID 150789872

IUPAC4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid
SMILESCCCOC(=O)Oc1c(C(=O)O)ccc(N)c1C
InChIInChI=1S/C12H15NO5/c1-3-6-17-12(16)18-10-7(2)9(13)5-4-8(10)11(14)15/h4-5H,3,6,13H2,1-2H3,(H,14,15)
InChIKeyKDQARMOQFILJOJ-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.20
Rot. Bonds4

About 4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid

4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid (PubChem CID 150789872) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid.

Molecular Properties

Compound Name4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid
PubChem CID150789872
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid
SMILESCCCOC(=O)Oc1c(C(=O)O)ccc(N)c1C
InChIInChI=1S/C12H15NO5/c1-3-6-17-12(16)18-10-7(2)9(13)5-4-8(10)11(14)15/h4-5H,3,6,13H2,1-2H3,(H,14,15)
InChIKeyKDQARMOQFILJOJ-UHFFFAOYSA-N
XLogP2.20
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid
CID 139745157
4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid
CID 139745061
5-amino-2-propoxycarbonyloxybenzoic acid
CID 139745149
(1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate
CID 135239804
2-amino-5-propoxybenzoic acid
CID 12719187
(2-ethoxycarbonyloxyphenyl) propyl carbonate
CID 171768245
propyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate
CID 174584657
3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid
CID 139741061
2-amino-4-(2-propoxyethoxy)benzoic acid
CID 104501054
2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid
CID 15132860
4-amino-3-(hydroxymethyl)-2-methylbenzoic acid
CID 70595646
3-amino-2-pentoxybenzoic acid
CID 112579762

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid?
The IUPAC name of 4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid (CID 150789872) is 4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid.
What is the SMILES notation for 4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid?
The canonical SMILES for 4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid is CCCOC(=O)Oc1c(C(=O)O)ccc(N)c1C.
What is the InChIKey of 4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid?
The InChIKey is KDQARMOQFILJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-3-6-17-12(16)18-10-7(2)9(13)5-4-8(10)11(14)15/h4-5H,3,6,13H2,1-2H3,(H,14,15).
What are the key properties of 4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid?
4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid has a molecular weight of 253.25 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid is sourced from PubChem (CID 150789872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).