tert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate

C17H26F2N2O2 — CID 143382599

IUPACtert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCC2=CC=C(F)CC2F)CC1
InChIInChI=1S/C17H26F2N2O2/c1-17(2,3)23-16(22)21-8-6-14(7-9-21)20-11-12-4-5-13(18)10-15(12)19/h4-5,14-15,20H,6-11H2,1-3H3
InChIKeyJKGRLICMMBIXRT-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate

tert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate (PubChem CID 143382599) has the molecular formula C17H26F2N2O2 and a molecular weight of 328.40 g/mol. Its IUPAC name is tert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate
PubChem CID143382599
Molecular FormulaC17H26F2N2O2
Molecular Weight328.40 g/mol
Exact Mass328.20
IUPAC Nametert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCC2=CC=C(F)CC2F)CC1
InChIInChI=1S/C17H26F2N2O2/c1-17(2,3)23-16(22)21-8-6-14(7-9-21)20-11-12-4-5-13(18)10-15(12)19/h4-5,14-15,20H,6-11H2,1-3H3
InChIKeyJKGRLICMMBIXRT-UHFFFAOYSA-N
XLogP3.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-[1-fluoro-2-(propan-2-ylamino)ethylidene]piperidine-1-carboxylate
CID 59342450
tert-butyl 5-amino-2,3-difluoro-6-piperidin-4-yl-2H-pyridine-1-carboxylate
CID 67025238
tert-butyl 3-amino-5,6-difluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate
CID 67025239
tert-butyl 5-amino-4-fluoro-6-piperidin-4-yl-2-(trifluoromethyl)-2H-pyridine-1-carboxylate
CID 67185011
tert-butyl 5-fluoro-6-piperidin-4-yl-2H-pyridine-1-carboxylate
CID 67544136
tert-butyl 3-fluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate
CID 67544138
tert-butyl N-[2-(4-fluorocyclohexen-1-yl)-1,2,3,4,8,8a-hexahydroquinolin-8-yl]carbamate
CID 68017966
tert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate
CID 87327344
tert-butyl 2-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate
CID 87327345
Tert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate
CID 91127963
Tert-butyl 4-(2-methylpenta-2,4-dienylamino)-3-(trifluoromethyl)piperidine-1-carboxylate
CID 124009626
tert-butyl 4-[3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129171728

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate (CID 143382599) is tert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCC2=CC=C(F)CC2F)CC1.
What is the InChIKey of tert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate?
The InChIKey is JKGRLICMMBIXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2O2/c1-17(2,3)23-16(22)21-8-6-14(7-9-21)20-11-12-4-5-13(18)10-15(12)19/h4-5,14-15,20H,6-11H2,1-3H3.
What are the key properties of tert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate?
tert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate has a molecular weight of 328.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 143382599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).