(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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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).