tert-butyl N-[1-[(2,4-difluorophenyl)methyl]-5,6-di(ethylidene)piperidin-3-yl]carbamate

C21H28F2N2O2 — CID 91461754

IUPACtert-butyl N-[1-[(2,4-difluorophenyl)methyl]-5,6-di(ethylidene)piperidin-3-yl]carbamate
SMILESCC=C1CC(NC(=O)OC(C)(C)C)CN(Cc2ccc(F)cc2F)C1=CC
InChIInChI=1S/C21H28F2N2O2/c1-6-14-10-17(24-20(26)27-21(3,4)5)13-25(19(14)7-2)12-15-8-9-16(22)11-18(15)23/h6-9,11,17H,10,12-13H2,1-5H3,(H,24,26)
InChIKeyVZVJYAXJOJQPSX-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.91
Rot. Bonds3

About tert-butyl N-[1-[(2,4-difluorophenyl)methyl]-5,6-di(ethylidene)piperidin-3-yl]carbamate

tert-butyl N-[1-[(2,4-difluorophenyl)methyl]-5,6-di(ethylidene)piperidin-3-yl]carbamate (PubChem CID 91461754) has the molecular formula C21H28F2N2O2 and a molecular weight of 378.46 g/mol. Its IUPAC name is tert-butyl N-[1-[(2,4-difluorophenyl)methyl]-5,6-di(ethylidene)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2,4-difluorophenyl)methyl]-5,6-di(ethylidene)piperidin-3-yl]carbamate
PubChem CID91461754
Molecular FormulaC21H28F2N2O2
Molecular Weight378.46 g/mol
Exact Mass378.21
IUPAC Nametert-butyl N-[1-[(2,4-difluorophenyl)methyl]-5,6-di(ethylidene)piperidin-3-yl]carbamate
SMILESCC=C1CC(NC(=O)OC(C)(C)C)CN(Cc2ccc(F)cc2F)C1=CC
InChIInChI=1S/C21H28F2N2O2/c1-6-14-10-17(24-20(26)27-21(3,4)5)13-25(19(14)7-2)12-15-8-9-16(22)11-18(15)23/h6-9,11,17H,10,12-13H2,1-5H3,(H,24,26)
InChIKeyVZVJYAXJOJQPSX-UHFFFAOYSA-N
XLogP4.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(9-Benzyl-9-aza-bicyclo[3.3.1]non-3-yl)-carbamic acid tert-butyl ester
CID 3217175
Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
CID 44592508
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
Ethyl 4-(2,6-difluorobenzyl)-1-piperazinecarboxylate
CID 2055478
N-[2-(2-Fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-acetamide
CID 44404540
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
[2-(2-Fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404577
tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
CID 53318204
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate
CID 53319561
tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate
CID 53320856

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2,4-difluorophenyl)methyl]-5,6-di(ethylidene)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2,4-difluorophenyl)methyl]-5,6-di(ethylidene)piperidin-3-yl]carbamate (CID 91461754) is tert-butyl N-[1-[(2,4-difluorophenyl)methyl]-5,6-di(ethylidene)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2,4-difluorophenyl)methyl]-5,6-di(ethylidene)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2,4-difluorophenyl)methyl]-5,6-di(ethylidene)piperidin-3-yl]carbamate is CC=C1CC(NC(=O)OC(C)(C)C)CN(Cc2ccc(F)cc2F)C1=CC.
What is the InChIKey of tert-butyl N-[1-[(2,4-difluorophenyl)methyl]-5,6-di(ethylidene)piperidin-3-yl]carbamate?
The InChIKey is VZVJYAXJOJQPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O2/c1-6-14-10-17(24-20(26)27-21(3,4)5)13-25(19(14)7-2)12-15-8-9-16(22)11-18(15)23/h6-9,11,17H,10,12-13H2,1-5H3,(H,24,26).
What are the key properties of tert-butyl N-[1-[(2,4-difluorophenyl)methyl]-5,6-di(ethylidene)piperidin-3-yl]carbamate?
tert-butyl N-[1-[(2,4-difluorophenyl)methyl]-5,6-di(ethylidene)piperidin-3-yl]carbamate has a molecular weight of 378.46 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2,4-difluorophenyl)methyl]-5,6-di(ethylidene)piperidin-3-yl]carbamate is sourced from PubChem (CID 91461754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).