ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate

C15H20ClNO4 — CID 64542018

IUPACethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate
SMILESCCOC(=O)CC(c1cc(Cl)c2c(c1)OCCO2)N(C)C
InChIInChI=1S/C15H20ClNO4/c1-4-19-14(18)9-12(17(2)3)10-7-11(16)15-13(8-10)20-5-6-21-15/h7-8,12H,4-6,9H2,1-3H3
InChIKeyRKDHZPMYQBGBFX-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.67
Rot. Bonds5

About ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate

ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate (PubChem CID 64542018) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate
PubChem CID64542018
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Nameethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate
SMILESCCOC(=O)CC(c1cc(Cl)c2c(c1)OCCO2)N(C)C
InChIInChI=1S/C15H20ClNO4/c1-4-19-14(18)9-12(17(2)3)10-7-11(16)15-13(8-10)20-5-6-21-15/h7-8,12H,4-6,9H2,1-3H3
InChIKeyRKDHZPMYQBGBFX-UHFFFAOYSA-N
XLogP2.67
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 93294681
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate
CID 79366550
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propylamino)acetate
CID 60795378
ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate
CID 62395599
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid
CID 64528758
ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 61150233
diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate
CID 33245236
methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 43143689
ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55878732
2-(butan-2-ylamino)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 61024124
2-chloro-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylacetamide
CID 62224987

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate?
The IUPAC name of ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate (CID 64542018) is ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate.
What is the SMILES notation for ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate?
The canonical SMILES for ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate is CCOC(=O)CC(c1cc(Cl)c2c(c1)OCCO2)N(C)C.
What is the InChIKey of ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate?
The InChIKey is RKDHZPMYQBGBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-4-19-14(18)9-12(17(2)3)10-7-11(16)15-13(8-10)20-5-6-21-15/h7-8,12H,4-6,9H2,1-3H3.
What are the key properties of ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate?
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate has a molecular weight of 313.78 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate is sourced from PubChem (CID 64542018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).