tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate

C20H30ClNO4 — CID 155724617

IUPACtert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate
SMILESCCC(C(=O)OC(C)(C)C)C(Cc1cc2c(cc1Cl)OCO2)N(C)CC
InChIInChI=1S/C20H30ClNO4/c1-7-14(19(23)26-20(3,4)5)16(22(6)8-2)9-13-10-17-18(11-15(13)21)25-12-24-17/h10-11,14,16H,7-9,12H2,1-6H3
InChIKeyIUDMQGUJCVMKCG-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.30
Rot. Bonds7

About tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate

tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate (PubChem CID 155724617) has the molecular formula C20H30ClNO4 and a molecular weight of 383.92 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate
PubChem CID155724617
Molecular FormulaC20H30ClNO4
Molecular Weight383.92 g/mol
Exact Mass383.19
IUPAC Nametert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate
SMILESCCC(C(=O)OC(C)(C)C)C(Cc1cc2c(cc1Cl)OCO2)N(C)CC
InChIInChI=1S/C20H30ClNO4/c1-7-14(19(23)26-20(3,4)5)16(22(6)8-2)9-13-10-17-18(11-15(13)21)25-12-24-17/h10-11,14,16H,7-9,12H2,1-6H3
InChIKeyIUDMQGUJCVMKCG-UHFFFAOYSA-N
XLogP4.30
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-chloro-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880346
ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate
CID 70461188
5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593
2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 131351020
azetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate
CID 155724616
[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium
CID 23285599
tert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate
CID 66338000
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
tert-butyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-propylpiperidine-3-carboxylate
CID 155330266
tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate
CID 15866780
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
(2R)-1-(6-chloro-1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 124636589

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate?
The IUPAC name of tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate (CID 155724617) is tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate.
What is the SMILES notation for tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate?
The canonical SMILES for tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate is CCC(C(=O)OC(C)(C)C)C(Cc1cc2c(cc1Cl)OCO2)N(C)CC.
What is the InChIKey of tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate?
The InChIKey is IUDMQGUJCVMKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClNO4/c1-7-14(19(23)26-20(3,4)5)16(22(6)8-2)9-13-10-17-18(11-15(13)21)25-12-24-17/h10-11,14,16H,7-9,12H2,1-6H3.
What are the key properties of tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate?
tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate has a molecular weight of 383.92 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate is sourced from PubChem (CID 155724617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).