tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]carbamate

C23H30F3NO5 — CID 143586240

IUPACtert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCCO2)C1CCC(CC(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H30F3NO5/c1-22(2,3)32-21(29)27(14-16-6-9-18-19(12-16)31-11-10-30-18)17-7-4-15(5-8-17)13-20(28)23(24,25)26/h6,9,12,15,17H,4-5,7-8,10-11,13-14H2,1-3H3
InChIKeyCVVMEJMHMYLQEW-UHFFFAOYSA-N
MW457.49 g/mol
LogP5.28
Rot. Bonds5

About tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]carbamate

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]carbamate (PubChem CID 143586240) has the molecular formula C23H30F3NO5 and a molecular weight of 457.49 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]carbamate
PubChem CID143586240
Molecular FormulaC23H30F3NO5
Molecular Weight457.49 g/mol
Exact Mass457.21
IUPAC Nametert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCCO2)C1CCC(CC(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H30F3NO5/c1-22(2,3)32-21(29)27(14-16-6-9-18-19(12-16)31-11-10-30-18)17-7-4-15(5-8-17)13-20(28)23(24,25)26/h6,9,12,15,17H,4-5,7-8,10-11,13-14H2,1-3H3
InChIKeyCVVMEJMHMYLQEW-UHFFFAOYSA-N
XLogP5.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone
CID 158666069
2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 39362122
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 59398272
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 59398018
4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 91034937
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-formyl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 88586894
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,2-dimethylpropanamide
CID 42724635
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde
CID 158676727
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[7-(dimethylaminooxymethyl)-4-methyl-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate
CID 88867624
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(5-nitro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 59398086
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]carbamate (CID 143586240) is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCCO2)C1CCC(CC(=O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]carbamate?
The InChIKey is CVVMEJMHMYLQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3NO5/c1-22(2,3)32-21(29)27(14-16-6-9-18-19(12-16)31-11-10-30-18)17-7-4-15(5-8-17)13-20(28)23(24,25)26/h6,9,12,15,17H,4-5,7-8,10-11,13-14H2,1-3H3.
What are the key properties of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]carbamate?
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]carbamate has a molecular weight of 457.49 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]carbamate is sourced from PubChem (CID 143586240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).