tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate

C25H35N3O3 — CID 164753790

IUPACtert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](c2ccc(-c3cnn(C4CCCCO4)c3)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H35N3O3/c1-18-8-13-22(27(16-18)24(29)31-25(2,3)4)20-11-9-19(10-12-20)21-15-26-28(17-21)23-7-5-6-14-30-23/h9-12,15,17-18,22-23H,5-8,13-14,16H2,1-4H3/t18-,22+,23?/m1/s1
InChIKeyQDYOJMYRUALARL-QLJVCMTQSA-N
MW425.57 g/mol
LogP5.96
Rot. Bonds3

About tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate

tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate (PubChem CID 164753790) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate
PubChem CID164753790
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Nametert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](c2ccc(-c3cnn(C4CCCCO4)c3)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H35N3O3/c1-18-8-13-22(27(16-18)24(29)31-25(2,3)4)20-11-9-19(10-12-20)21-15-26-28(17-21)23-7-5-6-14-30-23/h9-12,15,17-18,22-23H,5-8,13-14,16H2,1-4H3/t18-,22+,23?/m1/s1
InChIKeyQDYOJMYRUALARL-QLJVCMTQSA-N
XLogP5.96
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate
CID 167033721
tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate
CID 165080207
tert-butyl (2S,5R)-5-methyl-2-(1H-pyrazol-4-yl)piperidine-1-carboxylate
CID 164752520
1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride
CID 89454227
tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 162492712
tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 169114063
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate
CID 175471046
3-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]cyclobutan-1-amine
CID 167978748
tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
CID 175470996
tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate
CID 165117272
tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate
CID 164750810

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate (CID 164753790) is tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate is C[C@@H]1CC[C@@H](c2ccc(-c3cnn(C4CCCCO4)c3)cc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate?
The InChIKey is QDYOJMYRUALARL-QLJVCMTQSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-18-8-13-22(27(16-18)24(29)31-25(2,3)4)20-11-9-19(10-12-20)21-15-26-28(17-21)23-7-5-6-14-30-23/h9-12,15,17-18,22-23H,5-8,13-14,16H2,1-4H3/t18-,22+,23?/m1/s1.
What are the key properties of tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate?
tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 164753790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).