3-amino-4-propan-2-yloxycarbonylbenzoic acid

C11H13NO4 — CID 154294271

IUPAC3-amino-4-propan-2-yloxycarbonylbenzoic acid
SMILESCC(C)OC(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H13NO4/c1-6(2)16-11(15)8-4-3-7(10(13)14)5-9(8)12/h3-6H,12H2,1-2H3,(H,13,14)
InChIKeyVSALIGSYSGLXAM-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.53
Rot. Bonds3

About 3-amino-4-propan-2-yloxycarbonylbenzoic acid

3-amino-4-propan-2-yloxycarbonylbenzoic acid (PubChem CID 154294271) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-amino-4-propan-2-yloxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-propan-2-yloxycarbonylbenzoic acid
PubChem CID154294271
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-amino-4-propan-2-yloxycarbonylbenzoic acid
SMILESCC(C)OC(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H13NO4/c1-6(2)16-11(15)8-4-3-7(10(13)14)5-9(8)12/h3-6H,12H2,1-2H3,(H,13,14)
InChIKeyVSALIGSYSGLXAM-UHFFFAOYSA-N
XLogP1.53
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 54551739
tris(2-aminoterephthalic acid);iron
CID 146020005
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
propan-2-yl 4-amino-2,3-dimethylbenzoate
CID 174509771
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
dipropan-2-yl 2-fluorobenzene-1,4-dicarboxylate
CID 141177939
2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid
CID 123861760
4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 57303644
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid
CID 126718740
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
2-amino-4-ethanethioylbenzoic acid
CID 174647999

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-propan-2-yloxycarbonylbenzoic acid?
The IUPAC name of 3-amino-4-propan-2-yloxycarbonylbenzoic acid (CID 154294271) is 3-amino-4-propan-2-yloxycarbonylbenzoic acid.
What is the SMILES notation for 3-amino-4-propan-2-yloxycarbonylbenzoic acid?
The canonical SMILES for 3-amino-4-propan-2-yloxycarbonylbenzoic acid is CC(C)OC(=O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-propan-2-yloxycarbonylbenzoic acid?
The InChIKey is VSALIGSYSGLXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-6(2)16-11(15)8-4-3-7(10(13)14)5-9(8)12/h3-6H,12H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-4-propan-2-yloxycarbonylbenzoic acid?
3-amino-4-propan-2-yloxycarbonylbenzoic acid has a molecular weight of 223.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-propan-2-yloxycarbonylbenzoic acid is sourced from PubChem (CID 154294271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).