(2-oxooxolan-3-yl) 2-amino-5-methylbenzoate

C12H13NO4 — CID 60768740

IUPAC(2-oxooxolan-3-yl) 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)OC2CCOC2=O)c1
InChIInChI=1S/C12H13NO4/c1-7-2-3-9(13)8(6-7)11(14)17-10-4-5-16-12(10)15/h2-3,6,10H,4-5,13H2,1H3
InChIKeyZRPISSIPPLJMFS-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.05
Rot. Bonds2

About (2-oxooxolan-3-yl) 2-amino-5-methylbenzoate

(2-oxooxolan-3-yl) 2-amino-5-methylbenzoate (PubChem CID 60768740) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 2-amino-5-methylbenzoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 2-amino-5-methylbenzoate
PubChem CID60768740
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2-oxooxolan-3-yl) 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)OC2CCOC2=O)c1
InChIInChI=1S/C12H13NO4/c1-7-2-3-9(13)8(6-7)11(14)17-10-4-5-16-12(10)15/h2-3,6,10H,4-5,13H2,1H3
InChIKeyZRPISSIPPLJMFS-UHFFFAOYSA-N
XLogP1.05
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-2-oxooxolan-3-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728569
(2-oxooxolan-3-yl) 2-(4-methylbenzoyl)benzoate
CID 23961947
[(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate
CID 7815401
(2-oxooxolan-3-yl) 5-amino-2,3-dichlorobenzoate
CID 113247935
(1-methylpiperidin-4-yl) 2-amino-5-methylbenzoate
CID 61284955
[(3S)-2-oxooxolan-3-yl] 4-amino-3-nitrobenzoate
CID 7765649
[(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881464
[(3S)-2-oxooxolan-3-yl] 5-methylthiophene-2-carboxylate
CID 2372192
(2-oxooxolan-3-yl) 5-chloro-2-hydroxybenzoate
CID 23824523
(2-oxooxolan-3-yl) 2,3,4-trimethoxybenzoate
CID 23847503
(2-oxooxolan-3-yl) 2-(2,5-dimethylphenoxy)acetate
CID 23994259
[(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate
CID 2502939

Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 2-amino-5-methylbenzoate?
The IUPAC name of (2-oxooxolan-3-yl) 2-amino-5-methylbenzoate (CID 60768740) is (2-oxooxolan-3-yl) 2-amino-5-methylbenzoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 2-amino-5-methylbenzoate?
The canonical SMILES for (2-oxooxolan-3-yl) 2-amino-5-methylbenzoate is Cc1ccc(N)c(C(=O)OC2CCOC2=O)c1.
What is the InChIKey of (2-oxooxolan-3-yl) 2-amino-5-methylbenzoate?
The InChIKey is ZRPISSIPPLJMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7-2-3-9(13)8(6-7)11(14)17-10-4-5-16-12(10)15/h2-3,6,10H,4-5,13H2,1H3.
What are the key properties of (2-oxooxolan-3-yl) 2-amino-5-methylbenzoate?
(2-oxooxolan-3-yl) 2-amino-5-methylbenzoate has a molecular weight of 235.24 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 2-amino-5-methylbenzoate is sourced from PubChem (CID 60768740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).