tert-butyl 1-(3,3-difluoropiperidin-4-yl)piperidine-4-carboxylate

C15H26F2N2O2 — CID 172590012

IUPACtert-butyl 1-(3,3-difluoropiperidin-4-yl)piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(C2CCNCC2(F)F)CC1
InChIInChI=1S/C15H26F2N2O2/c1-14(2,3)21-13(20)11-5-8-19(9-6-11)12-4-7-18-10-15(12,16)17/h11-12,18H,4-10H2,1-3H3
InChIKeyBEODWLKBXKHMOB-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.04
Rot. Bonds2

About tert-butyl 1-(3,3-difluoropiperidin-4-yl)piperidine-4-carboxylate

tert-butyl 1-(3,3-difluoropiperidin-4-yl)piperidine-4-carboxylate (PubChem CID 172590012) has the molecular formula C15H26F2N2O2 and a molecular weight of 304.38 g/mol. Its IUPAC name is tert-butyl 1-(3,3-difluoropiperidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(3,3-difluoropiperidin-4-yl)piperidine-4-carboxylate
PubChem CID172590012
Molecular FormulaC15H26F2N2O2
Molecular Weight304.38 g/mol
Exact Mass304.20
IUPAC Nametert-butyl 1-(3,3-difluoropiperidin-4-yl)piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(C2CCNCC2(F)F)CC1
InChIInChI=1S/C15H26F2N2O2/c1-14(2,3)21-13(20)11-5-8-19(9-6-11)12-4-7-18-10-15(12,16)17/h11-12,18H,4-10H2,1-3H3
InChIKeyBEODWLKBXKHMOB-UHFFFAOYSA-N
XLogP2.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 3,3-difluoropiperidine-4-carboxylate
CID 122236559
Tert-butyl [1,4'-bipiperidine]-4-carboxylate
CID 165902602
Ethyl (1,4'-bipiperidine)-4-carboxylate dihydrochloride
CID 75531201
Trifluoro-[[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-ium-1-yl]methyl]boranuide
CID 171740187
Tert-butyl 1-(3-fluoropiperidin-4-yl)piperidine-4-carboxylate
CID 172590574
2-Methylpropyl 1-(3-fluoropiperidin-4-yl)piperidine-4-carboxylate
CID 172590623
Tert-butyl 2,3-difluoropiperidine-4-carboxylate
CID 174643819
Tert-butyl 2,4-difluoro-3,7-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 175125029
1-(3,3-Difluoropiperidin-4-yl)piperidine-4-carboxylic acid
CID 176180982
1-(3-Fluoropiperidin-4-yl)piperidine-4-carboxylic acid
CID 176181036
1-(1-Methylpiperidin-4-yl)piperidin-1-ium-4-carboxylate
CID 28305676
Methyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate
CID 63382675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(3,3-difluoropiperidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(3,3-difluoropiperidin-4-yl)piperidine-4-carboxylate (CID 172590012) is tert-butyl 1-(3,3-difluoropiperidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(3,3-difluoropiperidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(3,3-difluoropiperidin-4-yl)piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(C2CCNCC2(F)F)CC1.
What is the InChIKey of tert-butyl 1-(3,3-difluoropiperidin-4-yl)piperidine-4-carboxylate?
The InChIKey is BEODWLKBXKHMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N2O2/c1-14(2,3)21-13(20)11-5-8-19(9-6-11)12-4-7-18-10-15(12,16)17/h11-12,18H,4-10H2,1-3H3.
What are the key properties of tert-butyl 1-(3,3-difluoropiperidin-4-yl)piperidine-4-carboxylate?
tert-butyl 1-(3,3-difluoropiperidin-4-yl)piperidine-4-carboxylate has a molecular weight of 304.38 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(3,3-difluoropiperidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 172590012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).