tert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate

C27H42F2N4O5 — CID 176759243

IUPACtert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate
SMILESCC(C)C1(c2nc(C3CC(F)(F)C3)no2)CCN(C(=O)[C@@H]2C[C@@H](O)C(C)(C)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H42F2N4O5/c1-16(2)26(22-30-20(31-38-22)17-13-27(28,29)14-17)8-10-32(11-9-26)21(35)18-12-19(34)25(6,7)15-33(18)23(36)37-24(3,4)5/h16-19,34H,8-15H2,1-7H3/t18-,19+/m0/s1
InChIKeyGTPGYBGAMSOZBN-RBUKOAKNSA-N
MW540.65 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate

tert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate (PubChem CID 176759243) has the molecular formula C27H42F2N4O5 and a molecular weight of 540.65 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate
PubChem CID176759243
Molecular FormulaC27H42F2N4O5
Molecular Weight540.65 g/mol
Exact Mass540.31
IUPAC Nametert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate
SMILESCC(C)C1(c2nc(C3CC(F)(F)C3)no2)CCN(C(=O)[C@@H]2C[C@@H](O)C(C)(C)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H42F2N4O5/c1-16(2)26(22-30-20(31-38-22)17-13-27(28,29)14-17)8-10-32(11-9-26)21(35)18-12-19(34)25(6,7)15-33(18)23(36)37-24(3,4)5/h16-19,34H,8-15H2,1-7H3/t18-,19+/m0/s1
InChIKeyGTPGYBGAMSOZBN-RBUKOAKNSA-N
XLogP4.49
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate (CID 176759243) is tert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate is CC(C)C1(c2nc(C3CC(F)(F)C3)no2)CCN(C(=O)[C@@H]2C[C@@H](O)C(C)(C)CN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate?
The InChIKey is GTPGYBGAMSOZBN-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H42F2N4O5/c1-16(2)26(22-30-20(31-38-22)17-13-27(28,29)14-17)8-10-32(11-9-26)21(35)18-12-19(34)25(6,7)15-33(18)23(36)37-24(3,4)5/h16-19,34H,8-15H2,1-7H3/t18-,19+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate?
tert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate has a molecular weight of 540.65 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 176759243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).