tert-butyl 3-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]piperidine-1-carboxylate

C16H30F2N2O3 — CID 102978057

IUPACtert-butyl 3-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]piperidine-1-carboxylate
SMILESCC(NCCOCC(F)F)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30F2N2O3/c1-12(19-7-9-22-11-14(17)18)13-6-5-8-20(10-13)15(21)23-16(2,3)4/h12-14,19H,5-11H2,1-4H3
InChIKeyNUQPATWDEPITRB-UHFFFAOYSA-N
MW336.42 g/mol
LogP2.89
Rot. Bonds7

About tert-butyl 3-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]piperidine-1-carboxylate

tert-butyl 3-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]piperidine-1-carboxylate (PubChem CID 102978057) has the molecular formula C16H30F2N2O3 and a molecular weight of 336.42 g/mol. Its IUPAC name is tert-butyl 3-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]piperidine-1-carboxylate
PubChem CID102978057
Molecular FormulaC16H30F2N2O3
Molecular Weight336.42 g/mol
Exact Mass336.22
IUPAC Nametert-butyl 3-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]piperidine-1-carboxylate
SMILESCC(NCCOCC(F)F)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30F2N2O3/c1-12(19-7-9-22-11-14(17)18)13-6-5-8-20(10-13)15(21)23-16(2,3)4/h12-14,19H,5-11H2,1-4H3
InChIKeyNUQPATWDEPITRB-UHFFFAOYSA-N
XLogP2.89
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-(2-amino-3,3,3-trifluoropropyl)piperidine-1-carboxylate
CID 49761156
rac-tert-butyl N-(((2R,3R)-2-(trifluoromethyl)piperidin-3-yl)methyl)carbamate
CID 122163409
Tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)piperidine-1-carboxylate
CID 129320026
tert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate
CID 125421891
Tert-butyl 4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 21054727
tert-Butyl cis-4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 58440254
tert-Butyl (3R,4S)-4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 58699962
tert-butyl (3S,4R)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate
CID 68416637
Tert-butyl 4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate
CID 68416638
tert-Butyl N-{1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl}carbamate
CID 71293727
tert-Butyl cis(+/-)-4-amino-3-(2,2-difluoropropoxy)piperidine-1-carboxylate
CID 86648656
tert-butyl (3S)-4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 117787847

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]piperidine-1-carboxylate (CID 102978057) is tert-butyl 3-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]piperidine-1-carboxylate is CC(NCCOCC(F)F)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is NUQPATWDEPITRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2N2O3/c1-12(19-7-9-22-11-14(17)18)13-6-5-8-20(10-13)15(21)23-16(2,3)4/h12-14,19H,5-11H2,1-4H3.
What are the key properties of tert-butyl 3-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 336.42 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 102978057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).