methyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate

C13H15NO6 — CID 165178704

IUPACmethyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(O[C@H]2CCOC2)c2c(c1N)OCO2
InChIInChI=1S/C13H15NO6/c1-16-13(15)8-4-9(20-7-2-3-17-5-7)11-12(10(8)14)19-6-18-11/h4,7H,2-3,5-6,14H2,1H3/t7-/m0/s1
InChIKeyAVVOPRJCHGTFPK-ZETCQYMHSA-N
MW281.26 g/mol
LogP0.95
Rot. Bonds3

About methyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate

methyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate (PubChem CID 165178704) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is methyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate
PubChem CID165178704
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Namemethyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(O[C@H]2CCOC2)c2c(c1N)OCO2
InChIInChI=1S/C13H15NO6/c1-16-13(15)8-4-9(20-7-2-3-17-5-7)11-12(10(8)14)19-6-18-11/h4,7H,2-3,5-6,14H2,1H3/t7-/m0/s1
InChIKeyAVVOPRJCHGTFPK-ZETCQYMHSA-N
XLogP0.95
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate
CID 167227648
methyl 4-amino-3-(oxolan-3-yloxy)benzoate
CID 59360023
methyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate
CID 167227540
4-amino-N-methyl-3-(oxolan-3-yloxy)benzamide
CID 55218798
6-(oxolan-3-yloxy)-1,3-benzodioxole-5-carboxylic acid
CID 63558366
methyl 2-hydroxy-6-[(3R)-oxolan-3-yl]oxybenzoate
CID 66746226
2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide
CID 171479683
2-[(3S)-oxolan-3-yl]oxybenzene-1,4-diamine
CID 143034204
2-amino-3-(oxolan-3-yloxy)benzoic acid
CID 115547271
4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide
CID 167227558
methyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate
CID 141439262
4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid
CID 90811653

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate (CID 165178704) is methyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(O[C@H]2CCOC2)c2c(c1N)OCO2.
What is the InChIKey of methyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate?
The InChIKey is AVVOPRJCHGTFPK-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15NO6/c1-16-13(15)8-4-9(20-7-2-3-17-5-7)11-12(10(8)14)19-6-18-11/h4,7H,2-3,5-6,14H2,1H3/t7-/m0/s1.
What are the key properties of methyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate?
methyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate has a molecular weight of 281.26 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 165178704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).