methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate

C13H17NO5 — CID 167227648

IUPACmethyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate
SMILESCOC(=O)c1cc(OC2CCOC2)c(OC)cc1N
InChIInChI=1S/C13H17NO5/c1-16-11-6-10(14)9(13(15)17-2)5-12(11)19-8-3-4-18-7-8/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeyWXKAQEDNKHNTPC-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.23
Rot. Bonds4

About methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate

methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate (PubChem CID 167227648) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate
PubChem CID167227648
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate
SMILESCOC(=O)c1cc(OC2CCOC2)c(OC)cc1N
InChIInChI=1S/C13H17NO5/c1-16-11-6-10(14)9(13(15)17-2)5-12(11)19-8-3-4-18-7-8/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeyWXKAQEDNKHNTPC-UHFFFAOYSA-N
XLogP1.23
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(6-Amino-1,3-benzodioxol-5-yl)ethan-1-one
CID 120000
Methyl 3,4,5-trimethoxyanthranilate
CID 78735
Methyl 4,5-dimethoxyanthranilate
CID 611144
4,5-Dimethoxyanthranilic acid
CID 79736
Methyl 7-amino-2,3-dihydro-1,4-benzodioxin-6-carboxylate
CID 3146109
3,4,5-Trimethoxyanthranilic acid
CID 96602
(7-Amino-2,3-dihydro-benzo[1,4]dioxin-6-yl)-phenyl-methanone
CID 769176
1,3-Benzodioxole-5-carboxylic acid, 6-nitro-, methyl ester
CID 69758
Benzoic acid, 4,5-dimethoxy-2-nitro-, methyl ester
CID 117867
Ethanone, 1-(2-amino-4,5-dimethoxyphenyl)-
CID 602085
2-Amino-5-ethoxy-4-methoxybenzoic acid
CID 4962862
1-(7-Amino-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
CID 2834221

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate?
The IUPAC name of methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate (CID 167227648) is methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate.
What is the SMILES notation for methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate?
The canonical SMILES for methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate is COC(=O)c1cc(OC2CCOC2)c(OC)cc1N.
What is the InChIKey of methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate?
The InChIKey is WXKAQEDNKHNTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-16-11-6-10(14)9(13(15)17-2)5-12(11)19-8-3-4-18-7-8/h5-6,8H,3-4,7,14H2,1-2H3.
What are the key properties of methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate?
methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate has a molecular weight of 267.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate is sourced from PubChem (CID 167227648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).