tert-butyl (2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxylate

C22H23FN2O3 — CID 127054641

IUPACtert-butyl (2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C#N)[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]1CO
InChIInChI=1S/C22H23FN2O3/c1-22(2,3)28-21(27)25-18(12-24)20(19(25)13-26)15-10-8-14(9-11-15)16-6-4-5-7-17(16)23/h4-11,18-20,26H,13H2,1-3H3/t18-,19-,20-/m0/s1
InChIKeyHXSREZYNVKNEAK-UFYCRDLUSA-N
MW382.44 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl (2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxylate

tert-butyl (2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxylate (PubChem CID 127054641) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxylate
PubChem CID127054641
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Nametert-butyl (2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C#N)[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]1CO
InChIInChI=1S/C22H23FN2O3/c1-22(2,3)28-21(27)25-18(12-24)20(19(25)13-26)15-10-8-14(9-11-15)16-6-4-5-7-17(16)23/h4-11,18-20,26H,13H2,1-3H3/t18-,19-,20-/m0/s1
InChIKeyHXSREZYNVKNEAK-UFYCRDLUSA-N
XLogP4.08
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxylate with MolForge

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Related Compounds

(2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide
CID 54649963
(2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 54650356
(2S,3S,4S)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 54650719
(2S,3S,4S)-2-cyano-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 137638588
(2S,3S,4S)-2-cyano-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 137642074
(2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 137642840
(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-3-(4-phenylphenyl)-N-propylazetidine-1-carboxamide
CID 137645921
(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-1-carboxamide
CID 137647042
(2S,3S,4S)-2-cyano-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 137654044
(2S,3S,4S)-2-cyano-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 137659012
(2S,3S,4S)-2-cyano-3-[4-(3-fluorophenyl)phenyl]-4-(methoxymethyl)-N-propylazetidine-1-carboxamide
CID 137650346
(2S,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide
CID 54649959

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxylate (CID 127054641) is tert-butyl (2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@@H](C#N)[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]1CO.
What is the InChIKey of tert-butyl (2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxylate?
The InChIKey is HXSREZYNVKNEAK-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-22(2,3)28-21(27)25-18(12-24)20(19(25)13-26)15-10-8-14(9-11-15)16-6-4-5-7-17(16)23/h4-11,18-20,26H,13H2,1-3H3/t18-,19-,20-/m0/s1.
What are the key properties of tert-butyl (2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxylate?
tert-butyl (2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 127054641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).