oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate

C12H15NO4 — CID 107265591

IUPACoxolan-3-ylmethyl 3-amino-4-hydroxybenzoate
SMILESNc1cc(C(=O)OCC2CCOC2)ccc1O
InChIInChI=1S/C12H15NO4/c13-10-5-9(1-2-11(10)14)12(15)17-7-8-3-4-16-6-8/h1-2,5,8,14H,3-4,6-7,13H2
InChIKeyUXPAHHBHYJDIQQ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.17
Rot. Bonds3

About oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate

oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate (PubChem CID 107265591) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl 3-amino-4-hydroxybenzoate
PubChem CID107265591
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Nameoxolan-3-ylmethyl 3-amino-4-hydroxybenzoate
SMILESNc1cc(C(=O)OCC2CCOC2)ccc1O
InChIInChI=1S/C12H15NO4/c13-10-5-9(1-2-11(10)14)12(15)17-7-8-3-4-16-6-8/h1-2,5,8,14H,3-4,6-7,13H2
InChIKeyUXPAHHBHYJDIQQ-UHFFFAOYSA-N
XLogP1.17
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-amino-4-hydroxybenzoate
CID 10815
Benzoic acid, 4-hydroxy-3-nitro-, methyl ester
CID 66835
3-Amino-4-hydroxybenzoic acid
CID 65083
3-Amino-4-hydroxybenzoate
CID 54694272
3-Amino-4-methoxybenzoic acid
CID 17823
Benzoic acid, 4-hydroxy-3-nitro-, ethyl ester
CID 87895
Bagremycin A
CID 10422480
Methyl 3-amino-2-hydroxybenzoate
CID 12782444
Methyl 3-Amino-4-methoxybenzoate
CID 2734814
Methyl 3-acetamido-4-hydroxybenzoate
CID 22627207
Bulbiferate A
CID 145720970
Tetradecyl 3-acetamido-4-hydroxybenzoate
CID 145792957

Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate?
The IUPAC name of oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate (CID 107265591) is oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate.
What is the SMILES notation for oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate?
The canonical SMILES for oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate is Nc1cc(C(=O)OCC2CCOC2)ccc1O.
What is the InChIKey of oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate?
The InChIKey is UXPAHHBHYJDIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c13-10-5-9(1-2-11(10)14)12(15)17-7-8-3-4-16-6-8/h1-2,5,8,14H,3-4,6-7,13H2.
What are the key properties of oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate?
oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate has a molecular weight of 237.25 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate is sourced from PubChem (CID 107265591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).