tert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate

C24H33N3O3 — CID 167033721

IUPACtert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1ccc(-c2ccnn2C2CCCCO2)cc1
InChIInChI=1S/C24H33N3O3/c1-24(2,3)30-23(28)26-16-6-4-8-20(26)18-10-12-19(13-11-18)21-14-15-25-27(21)22-9-5-7-17-29-22/h10-15,20,22H,4-9,16-17H2,1-3H3/t20-,22?/m0/s1
InChIKeyCOYGJWYCFFDWAF-AIBWNMTMSA-N
MW411.55 g/mol
LogP5.71
Rot. Bonds3

About tert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate (PubChem CID 167033721) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate
PubChem CID167033721
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Nametert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1ccc(-c2ccnn2C2CCCCO2)cc1
InChIInChI=1S/C24H33N3O3/c1-24(2,3)30-23(28)26-16-6-4-8-20(26)18-10-12-19(13-11-18)21-14-15-25-27(21)22-9-5-7-17-29-22/h10-15,20,22H,4-9,16-17H2,1-3H3/t20-,22?/m0/s1
InChIKeyCOYGJWYCFFDWAF-AIBWNMTMSA-N
XLogP5.71
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate
CID 164753790
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate
CID 135072205
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate
CID 170717202
4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid
CID 125003137
tert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate
CID 160578774

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate (CID 167033721) is tert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1c1ccc(-c2ccnn2C2CCCCO2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate?
The InChIKey is COYGJWYCFFDWAF-AIBWNMTMSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-24(2,3)30-23(28)26-16-6-4-8-20(26)18-10-12-19(13-11-18)21-14-15-25-27(21)22-9-5-7-17-29-22/h10-15,20,22H,4-9,16-17H2,1-3H3/t20-,22?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 167033721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).