tert-butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate;3,3-difluoropiperidine

C21H39F2N3O2 — CID 176559232

IUPACtert-butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate;3,3-difluoropiperidine
SMILESCC(C)(C)OC(=O)N1CCC(CC2CCNCC2)CC1.FC1(F)CCCNC1
InChIInChI=1S/C16H30N2O2.C5H9F2N/c1-16(2,3)20-15(19)18-10-6-14(7-11-18)12-13-4-8-17-9-5-13;6-5(7)2-1-3-8-4-5/h13-14,17H,4-12H2,1-3H3;8H,1-4H2
InChIKeyPOPVTWJGLGWJNP-UHFFFAOYSA-N
MW403.56 g/mol
LogP4.03
Rot. Bonds2

About tert-butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate;3,3-difluoropiperidine

tert-butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate;3,3-difluoropiperidine (PubChem CID 176559232) has the molecular formula C21H39F2N3O2 and a molecular weight of 403.56 g/mol. Its IUPAC name is tert-butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate;3,3-difluoropiperidine.

Molecular Properties

Compound Nametert-butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate;3,3-difluoropiperidine
PubChem CID176559232
Molecular FormulaC21H39F2N3O2
Molecular Weight403.56 g/mol
Exact Mass403.30
IUPAC Nametert-butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate;3,3-difluoropiperidine
SMILESCC(C)(C)OC(=O)N1CCC(CC2CCNCC2)CC1.FC1(F)CCCNC1
InChIInChI=1S/C16H30N2O2.C5H9F2N/c1-16(2,3)20-15(19)18-10-6-14(7-11-18)12-13-4-8-17-9-5-13;6-5(7)2-1-3-8-4-5/h13-14,17H,4-12H2,1-3H3;8H,1-4H2
InChIKeyPOPVTWJGLGWJNP-UHFFFAOYSA-N
XLogP4.03
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Piperidin-4-ylmethyl-piperidine-1-carboxylic acid t-butyl ester
CID 49761197
Tert-butyl 4-[2-(piperidin-4-yl)ethyl]piperidine-1-carboxylate hydrochloride
CID 57421848
Tert-butyl 4-(piperidin-3-yl)piperidine-1-carboxylate
CID 82379479
Tert-butyl 3-(piperidin-4-yl)piperidine-1-carboxylate
CID 82379481
Tert-butyl 4-(3-(piperidin-4-yl)propyl)piperazine-1-carboxylate
CID 165655223
Tert-butyl 4-(3-(piperazin-1-yl)propyl)piperidine-1-carboxylate
CID 165881318
Tert-butyl 3-(2-(piperidin-4-yl)ethyl)piperidine-1-carboxylate
CID 82667702
Tert-butyl 3-[2-(piperidin-3-yl)ethyl]piperidine-1-carboxylate
CID 82667703
Tert-butyl 4-(3-(piperidin-3-yl)propyl)piperazine-1-carboxylate
CID 154828529
Tert-butyl 3-[3-(piperidin-3-yl)propyl]piperidine-1-carboxylate hydrochloride
CID 155822163
Tert-butyl 3-(3-(piperidin-4-yl)propyl)piperidine-1-carboxylate hydrochloride
CID 155822293
Tert-butyl 3-[3-(piperazin-1-yl)propyl]piperidine-1-carboxylate hydrochloride
CID 155858324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate;3,3-difluoropiperidine?
The IUPAC name of tert-butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate;3,3-difluoropiperidine (CID 176559232) is tert-butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate;3,3-difluoropiperidine.
What is the SMILES notation for tert-butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate;3,3-difluoropiperidine?
The canonical SMILES for tert-butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate;3,3-difluoropiperidine is CC(C)(C)OC(=O)N1CCC(CC2CCNCC2)CC1.FC1(F)CCCNC1.
What is the InChIKey of tert-butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate;3,3-difluoropiperidine?
The InChIKey is POPVTWJGLGWJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2.C5H9F2N/c1-16(2,3)20-15(19)18-10-6-14(7-11-18)12-13-4-8-17-9-5-13;6-5(7)2-1-3-8-4-5/h13-14,17H,4-12H2,1-3H3;8H,1-4H2.
What are the key properties of tert-butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate;3,3-difluoropiperidine?
tert-butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate;3,3-difluoropiperidine has a molecular weight of 403.56 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate;3,3-difluoropiperidine is sourced from PubChem (CID 176559232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).