tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate

C27H45N5O3 — CID 167266333

IUPACtert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1cc(N2CCC(N3C4CCC3COC4)CC2(C)C)nn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H45N5O3/c1-19-15-24(28-32(19)20-9-12-29(13-10-20)25(33)35-26(2,3)4)30-14-11-21(16-27(30,5)6)31-22-7-8-23(31)18-34-17-22/h15,20-23H,7-14,16-18H2,1-6H3
InChIKeyFEJLIMPUUFTOJF-UHFFFAOYSA-N
MW487.69 g/mol
LogP4.37
Rot. Bonds3

About tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167266333) has the molecular formula C27H45N5O3 and a molecular weight of 487.69 g/mol. Its IUPAC name is tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
PubChem CID167266333
Molecular FormulaC27H45N5O3
Molecular Weight487.69 g/mol
Exact Mass487.35
IUPAC Nametert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1cc(N2CCC(N3C4CCC3COC4)CC2(C)C)nn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H45N5O3/c1-19-15-24(28-32(19)20-9-12-29(13-10-20)25(33)35-26(2,3)4)30-14-11-21(16-27(30,5)6)31-22-7-8-23(31)18-34-17-22/h15,20-23H,7-14,16-18H2,1-6H3
InChIKeyFEJLIMPUUFTOJF-UHFFFAOYSA-N
XLogP4.37
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.69
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[(4R)-4-(hydroxymethyl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 166543395
tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167264997
tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265058
tert-butyl 6-[3-(2,2-dimethyl-4-morpholin-4-ylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543539
tert-butyl 4-[3-(4,4-diethoxy-2,2-dimethylpiperidin-1-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265121
tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543652
tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-[(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265079
tert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 166542724
tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265962
tert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265773
tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate
CID 178145128
CID 166543608
CID 166543608

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate (CID 167266333) is tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate is Cc1cc(N2CCC(N3C4CCC3COC4)CC2(C)C)nn1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is FEJLIMPUUFTOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O3/c1-19-15-24(28-32(19)20-9-12-29(13-10-20)25(33)35-26(2,3)4)30-14-11-21(16-27(30,5)6)31-22-7-8-23(31)18-34-17-22/h15,20-23H,7-14,16-18H2,1-6H3.
What are the key properties of tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 487.69 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167266333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).