(3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-propan-2-ylpiperidine

C15H29FN2 — CID 167278664

IUPAC(3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-propan-2-ylpiperidine
SMILESCC(C)[C@@H]1CCN(C2CN(C(C)(C)C)C2)C[C@H]1F
InChIInChI=1S/C15H29FN2/c1-11(2)13-6-7-17(10-14(13)16)12-8-18(9-12)15(3,4)5/h11-14H,6-10H2,1-5H3/t13-,14+/m0/s1
InChIKeyPYXHCSCXNQGAHJ-UONOGXRCSA-N
MW256.41 g/mol
LogP2.79
Rot. Bonds2

About (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-propan-2-ylpiperidine

(3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-propan-2-ylpiperidine (PubChem CID 167278664) has the molecular formula C15H29FN2 and a molecular weight of 256.41 g/mol. Its IUPAC name is (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name(3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-propan-2-ylpiperidine
PubChem CID167278664
Molecular FormulaC15H29FN2
Molecular Weight256.41 g/mol
Exact Mass256.23
IUPAC Name(3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-propan-2-ylpiperidine
SMILESCC(C)[C@@H]1CCN(C2CN(C(C)(C)C)C2)C[C@H]1F
InChIInChI=1S/C15H29FN2/c1-11(2)13-6-7-17(10-14(13)16)12-8-18(9-12)15(3,4)5/h11-14H,6-10H2,1-5H3/t13-,14+/m0/s1
InChIKeyPYXHCSCXNQGAHJ-UONOGXRCSA-N
XLogP2.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-propan-2-ylpiperidine?
The IUPAC name of (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-propan-2-ylpiperidine (CID 167278664) is (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-propan-2-ylpiperidine.
What is the SMILES notation for (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-propan-2-ylpiperidine?
The canonical SMILES for (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-propan-2-ylpiperidine is CC(C)[C@@H]1CCN(C2CN(C(C)(C)C)C2)C[C@H]1F.
What is the InChIKey of (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-propan-2-ylpiperidine?
The InChIKey is PYXHCSCXNQGAHJ-UONOGXRCSA-N. The full InChI is InChI=1S/C15H29FN2/c1-11(2)13-6-7-17(10-14(13)16)12-8-18(9-12)15(3,4)5/h11-14H,6-10H2,1-5H3/t13-,14+/m0/s1.
What are the key properties of (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-propan-2-ylpiperidine?
(3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-propan-2-ylpiperidine has a molecular weight of 256.41 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-propan-2-ylpiperidine is sourced from PubChem (CID 167278664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).