ethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate

C15H17NO4 — CID 10660004

IUPACethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate
SMILESC#CCN(C)Cc1ccc2c(c1C(=O)OCC)OCO2
InChIInChI=1S/C15H17NO4/c1-4-8-16(3)9-11-6-7-12-14(20-10-19-12)13(11)15(17)18-5-2/h1,6-7H,5,8-10H2,2-3H3
InChIKeyZMDLYMQKZICDCM-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.66
Rot. Bonds5

About ethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate

ethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate (PubChem CID 10660004) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate
PubChem CID10660004
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate
SMILESC#CCN(C)Cc1ccc2c(c1C(=O)OCC)OCO2
InChIInChI=1S/C15H17NO4/c1-4-8-16(3)9-11-6-7-12-14(20-10-19-12)13(11)15(17)18-5-2/h1,6-7H,5,8-10H2,2-3H3
InChIKeyZMDLYMQKZICDCM-UHFFFAOYSA-N
XLogP1.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-bromo-1,3-benzodioxole-4-carboxylate
CID 131589797
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate
CID 70925429
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoate
CID 15613474
ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117356992
ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
CID 117383240
ethyl 6-hydroxy-2,3-dihydro-1-benzofuran-7-carboxylate
CID 174245310
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 11644804
diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate
CID 45276962
ethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 66242634
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate (CID 10660004) is ethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate is C#CCN(C)Cc1ccc2c(c1C(=O)OCC)OCO2.
What is the InChIKey of ethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate?
The InChIKey is ZMDLYMQKZICDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-4-8-16(3)9-11-6-7-12-14(20-10-19-12)13(11)15(17)18-5-2/h1,6-7H,5,8-10H2,2-3H3.
What are the key properties of ethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate?
ethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 10660004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).