butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate

C13H22F2N2O2 — CID 175978607

IUPACbutyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(N2CC(F)(F)C2)C1
InChIInChI=1S/C13H22F2N2O2/c1-2-3-7-19-12(18)16-6-4-5-11(8-16)17-9-13(14,15)10-17/h11H,2-10H2,1H3
InChIKeyQNDRMCQZNLZVOX-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.34
Rot. Bonds4

About butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate

butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate (PubChem CID 175978607) has the molecular formula C13H22F2N2O2 and a molecular weight of 276.33 g/mol. Its IUPAC name is butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate
PubChem CID175978607
Molecular FormulaC13H22F2N2O2
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Namebutyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(N2CC(F)(F)C2)C1
InChIInChI=1S/C13H22F2N2O2/c1-2-3-7-19-12(18)16-6-4-5-11(8-16)17-9-13(14,15)10-17/h11H,2-10H2,1H3
InChIKeyQNDRMCQZNLZVOX-UHFFFAOYSA-N
XLogP2.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768
butyl 3-(methylamino)piperidine-1-carboxylate
CID 175723002
butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate
CID 67695311
butyl 3-(ethylamino)pyrrolidine-1-carboxylate
CID 69158445
butyl aziridine-1-carboxylate
CID 12641
ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123970015
butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 131987268
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate
CID 67068549
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 137371260

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate (CID 175978607) is butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate is CCCCOC(=O)N1CCCC(N2CC(F)(F)C2)C1.
What is the InChIKey of butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate?
The InChIKey is QNDRMCQZNLZVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O2/c1-2-3-7-19-12(18)16-6-4-5-11(8-16)17-9-13(14,15)10-17/h11H,2-10H2,1H3.
What are the key properties of butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate?
butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 175978607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).