(3S,4R)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methylpiperidine

C13H25FN2 — CID 166559692

IUPAC(3S,4R)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methylpiperidine
SMILESC[C@@H]1CCN(C2CN(C(C)(C)C)C2)C[C@H]1F
InChIInChI=1S/C13H25FN2/c1-10-5-6-15(9-12(10)14)11-7-16(8-11)13(2,3)4/h10-12H,5-9H2,1-4H3/t10-,12-/m1/s1
InChIKeyQYKHCJDNJBAUCR-ZYHUDNBSSA-N
MW228.35 g/mol
LogP2.15
Rot. Bonds1

About (3S,4R)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methylpiperidine

(3S,4R)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methylpiperidine (PubChem CID 166559692) has the molecular formula C13H25FN2 and a molecular weight of 228.35 g/mol. Its IUPAC name is (3S,4R)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methylpiperidine.

Molecular Properties

Compound Name(3S,4R)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methylpiperidine
PubChem CID166559692
Molecular FormulaC13H25FN2
Molecular Weight228.35 g/mol
Exact Mass228.20
IUPAC Name(3S,4R)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methylpiperidine
SMILESC[C@@H]1CCN(C2CN(C(C)(C)C)C2)C[C@H]1F
InChIInChI=1S/C13H25FN2/c1-10-5-6-15(9-12(10)14)11-7-16(8-11)13(2,3)4/h10-12H,5-9H2,1-4H3/t10-,12-/m1/s1
InChIKeyQYKHCJDNJBAUCR-ZYHUDNBSSA-N
XLogP2.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-Ethylazetidin-3-yl)-4-fluoropiperidine
CID 53889450
1-Tert-butyl-4-(3-fluoroazetidin-1-yl)piperidine
CID 58364969
4,4-Difluoro-1-[1-(2-methylpropyl)azetidin-3-yl]piperidine
CID 58404939
(3R)-1-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methylpiperidine
CID 66580574
(3S)-3-ethyl-1-[2-(3-fluoroazetidin-1-yl)ethyl]piperidine
CID 66580897
(3S)-1-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methylpiperidine
CID 68267610
1-[2-(3-Fluoroazetidin-1-yl)ethyl]-3-methylpiperidine
CID 77147805
1-(3-Ethylcyclobutyl)-4-(2-fluoroethyl)piperazine
CID 88575778
4-[3-(Fluoromethyl)azetidin-1-yl]-1-methylpiperidine
CID 121185012
1-(1-Tert-butylazetidin-3-yl)-4-fluoro-4-methylpiperidine
CID 122606373
1-[(3-Fluoro-3-methylcyclobutyl)methyl]-4-propan-2-ylpiperazine
CID 126752886
(2S)-2-(1-tert-butylpiperidin-4-yl)-2-fluoro-N,N-dimethylethanamine
CID 126753155

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methylpiperidine?
The IUPAC name of (3S,4R)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methylpiperidine (CID 166559692) is (3S,4R)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methylpiperidine.
What is the SMILES notation for (3S,4R)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methylpiperidine?
The canonical SMILES for (3S,4R)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methylpiperidine is C[C@@H]1CCN(C2CN(C(C)(C)C)C2)C[C@H]1F.
What is the InChIKey of (3S,4R)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methylpiperidine?
The InChIKey is QYKHCJDNJBAUCR-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H25FN2/c1-10-5-6-15(9-12(10)14)11-7-16(8-11)13(2,3)4/h10-12H,5-9H2,1-4H3/t10-,12-/m1/s1.
What are the key properties of (3S,4R)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methylpiperidine?
(3S,4R)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methylpiperidine has a molecular weight of 228.35 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methylpiperidine is sourced from PubChem (CID 166559692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).