methyl 4-amino-3-(oxolan-3-yloxy)benzoate

C12H15NO4 — CID 59360023

IUPACmethyl 4-amino-3-(oxolan-3-yloxy)benzoate
SMILESCOC(=O)c1ccc(N)c(OC2CCOC2)c1
InChIInChI=1S/C12H15NO4/c1-15-12(14)8-2-3-10(13)11(6-8)17-9-4-5-16-7-9/h2-3,6,9H,4-5,7,13H2,1H3
InChIKeyWVSKHFLOQRZEFQ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.22
Rot. Bonds3

About methyl 4-amino-3-(oxolan-3-yloxy)benzoate

methyl 4-amino-3-(oxolan-3-yloxy)benzoate (PubChem CID 59360023) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 4-amino-3-(oxolan-3-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(oxolan-3-yloxy)benzoate
PubChem CID59360023
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 4-amino-3-(oxolan-3-yloxy)benzoate
SMILESCOC(=O)c1ccc(N)c(OC2CCOC2)c1
InChIInChI=1S/C12H15NO4/c1-15-12(14)8-2-3-10(13)11(6-8)17-9-4-5-16-7-9/h2-3,6,9H,4-5,7,13H2,1H3
InChIKeyWVSKHFLOQRZEFQ-UHFFFAOYSA-N
XLogP1.22
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.22
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

4-amino-N-methyl-3-(oxolan-3-yloxy)benzamide
CID 55218798
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate
CID 54914653
methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate
CID 167227648
2-[(3S)-oxolan-3-yl]oxybenzene-1,4-diamine
CID 143034204
methyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate
CID 165178704
bis[4-methoxy-3-(oxolan-3-yloxy)phenyl]methanone
CID 57156728
methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate
CID 23204582
methyl 4-nitro-3-(oxan-4-yloxy)benzoate
CID 23204736
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 2-hydroxy-6-[(3R)-oxolan-3-yl]oxybenzoate
CID 66746226
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(oxolan-3-yloxy)benzoate?
The IUPAC name of methyl 4-amino-3-(oxolan-3-yloxy)benzoate (CID 59360023) is methyl 4-amino-3-(oxolan-3-yloxy)benzoate.
What is the SMILES notation for methyl 4-amino-3-(oxolan-3-yloxy)benzoate?
The canonical SMILES for methyl 4-amino-3-(oxolan-3-yloxy)benzoate is COC(=O)c1ccc(N)c(OC2CCOC2)c1.
What is the InChIKey of methyl 4-amino-3-(oxolan-3-yloxy)benzoate?
The InChIKey is WVSKHFLOQRZEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-15-12(14)8-2-3-10(13)11(6-8)17-9-4-5-16-7-9/h2-3,6,9H,4-5,7,13H2,1H3.
What are the key properties of methyl 4-amino-3-(oxolan-3-yloxy)benzoate?
methyl 4-amino-3-(oxolan-3-yloxy)benzoate has a molecular weight of 237.25 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(oxolan-3-yloxy)benzoate is sourced from PubChem (CID 59360023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).