tert-butyl N-[2-(4-ethylpiperidin-4-yl)ethyl]-N-methylcarbamate;3,3-difluoropiperidine

C20H39F2N3O2 — CID 176558646

IUPACtert-butyl N-[2-(4-ethylpiperidin-4-yl)ethyl]-N-methylcarbamate;3,3-difluoropiperidine
SMILESCCC1(CCN(C)C(=O)OC(C)(C)C)CCNCC1.FC1(F)CCCNC1
InChIInChI=1S/C15H30N2O2.C5H9F2N/c1-6-15(7-10-16-11-8-15)9-12-17(5)13(18)19-14(2,3)4;6-5(7)2-1-3-8-4-5/h16H,6-12H2,1-5H3;8H,1-4H2
InChIKeyBMABEBZMJHJLKO-UHFFFAOYSA-N
MW391.55 g/mol
LogP4.03
Rot. Bonds4

About tert-butyl N-[2-(4-ethylpiperidin-4-yl)ethyl]-N-methylcarbamate;3,3-difluoropiperidine

tert-butyl N-[2-(4-ethylpiperidin-4-yl)ethyl]-N-methylcarbamate;3,3-difluoropiperidine (PubChem CID 176558646) has the molecular formula C20H39F2N3O2 and a molecular weight of 391.55 g/mol. Its IUPAC name is tert-butyl N-[2-(4-ethylpiperidin-4-yl)ethyl]-N-methylcarbamate;3,3-difluoropiperidine.

Molecular Properties

Compound Nametert-butyl N-[2-(4-ethylpiperidin-4-yl)ethyl]-N-methylcarbamate;3,3-difluoropiperidine
PubChem CID176558646
Molecular FormulaC20H39F2N3O2
Molecular Weight391.55 g/mol
Exact Mass391.30
IUPAC Nametert-butyl N-[2-(4-ethylpiperidin-4-yl)ethyl]-N-methylcarbamate;3,3-difluoropiperidine
SMILESCCC1(CCN(C)C(=O)OC(C)(C)C)CCNCC1.FC1(F)CCCNC1
InChIInChI=1S/C15H30N2O2.C5H9F2N/c1-6-15(7-10-16-11-8-15)9-12-17(5)13(18)19-14(2,3)4;6-5(7)2-1-3-8-4-5/h16H,6-12H2,1-5H3;8H,1-4H2
InChIKeyBMABEBZMJHJLKO-UHFFFAOYSA-N
XLogP4.03
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.55
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 15296367
tert-Butyl 2,9-diazaspiro[5.5]undecane-2-carboxylate
CID 23435803
tert-Butyl 2,9-diazaspiro(5.5)undecane-9-carboxylate
CID 46912008
Tert-butyl 6,6-difluoro-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 49761220
Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate hydrochloride
CID 67269440
Tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate hydrochloride
CID 71464197
Tert-butyl 6,6-difluoro-2,8-diazaspiro(4.5)decane-2-carboxylate
CID 83670284
tert-butyl 4-(2-Aminoethyl)-3,3-difluoropiperidine-1-carboxylate
CID 84807400
Tert-butyl 4-fluoro-4-[(piperazin-1-yl)methyl]piperidine-1-carboxylate
CID 165137341
Tert-butyl 4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 72207469
Tert-butyl 4-(aminomethyl)-4-(fluoromethyl)piperidine-1-carboxylate
CID 84803186
Tert-butyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 49761221

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-ethylpiperidin-4-yl)ethyl]-N-methylcarbamate;3,3-difluoropiperidine?
The IUPAC name of tert-butyl N-[2-(4-ethylpiperidin-4-yl)ethyl]-N-methylcarbamate;3,3-difluoropiperidine (CID 176558646) is tert-butyl N-[2-(4-ethylpiperidin-4-yl)ethyl]-N-methylcarbamate;3,3-difluoropiperidine.
What is the SMILES notation for tert-butyl N-[2-(4-ethylpiperidin-4-yl)ethyl]-N-methylcarbamate;3,3-difluoropiperidine?
The canonical SMILES for tert-butyl N-[2-(4-ethylpiperidin-4-yl)ethyl]-N-methylcarbamate;3,3-difluoropiperidine is CCC1(CCN(C)C(=O)OC(C)(C)C)CCNCC1.FC1(F)CCCNC1.
What is the InChIKey of tert-butyl N-[2-(4-ethylpiperidin-4-yl)ethyl]-N-methylcarbamate;3,3-difluoropiperidine?
The InChIKey is BMABEBZMJHJLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2.C5H9F2N/c1-6-15(7-10-16-11-8-15)9-12-17(5)13(18)19-14(2,3)4;6-5(7)2-1-3-8-4-5/h16H,6-12H2,1-5H3;8H,1-4H2.
What are the key properties of tert-butyl N-[2-(4-ethylpiperidin-4-yl)ethyl]-N-methylcarbamate;3,3-difluoropiperidine?
tert-butyl N-[2-(4-ethylpiperidin-4-yl)ethyl]-N-methylcarbamate;3,3-difluoropiperidine has a molecular weight of 391.55 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-ethylpiperidin-4-yl)ethyl]-N-methylcarbamate;3,3-difluoropiperidine is sourced from PubChem (CID 176558646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).