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

C12H23FN2O — CID 166567412

IUPAC(3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methoxypyrrolidine
SMILESCO[C@H]1CN(C2CN(C(C)(C)C)C2)C[C@@H]1F
InChIInChI=1S/C12H23FN2O/c1-12(2,3)15-5-9(6-15)14-7-10(13)11(8-14)16-4/h9-11H,5-8H2,1-4H3/t10-,11-/m0/s1
InChIKeyNTCQUGIJIXSEBL-QWRGUYRKSA-N
MW230.33 g/mol
LogP1.14
Rot. Bonds2

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

(3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methoxypyrrolidine (PubChem CID 166567412) has the molecular formula C12H23FN2O and a molecular weight of 230.33 g/mol. Its IUPAC name is (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methoxypyrrolidine.

Molecular Properties

Compound Name(3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methoxypyrrolidine
PubChem CID166567412
Molecular FormulaC12H23FN2O
Molecular Weight230.33 g/mol
Exact Mass230.18
IUPAC Name(3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methoxypyrrolidine
SMILESCO[C@H]1CN(C2CN(C(C)(C)C)C2)C[C@@H]1F
InChIInChI=1S/C12H23FN2O/c1-12(2,3)15-5-9(6-15)14-7-10(13)11(8-14)16-4/h9-11H,5-8H2,1-4H3/t10-,11-/m0/s1
InChIKeyNTCQUGIJIXSEBL-QWRGUYRKSA-N
XLogP1.14
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methoxypyrrolidine?
The IUPAC name of (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methoxypyrrolidine (CID 166567412) is (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methoxypyrrolidine.
What is the SMILES notation for (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methoxypyrrolidine?
The canonical SMILES for (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methoxypyrrolidine is CO[C@H]1CN(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-methoxypyrrolidine?
The InChIKey is NTCQUGIJIXSEBL-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H23FN2O/c1-12(2,3)15-5-9(6-15)14-7-10(13)11(8-14)16-4/h9-11H,5-8H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methoxypyrrolidine?
(3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methoxypyrrolidine has a molecular weight of 230.33 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-tert-butylazetidin-3-yl)-3-fluoro-4-methoxypyrrolidine is sourced from PubChem (CID 166567412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).