tert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate

C22H39N5O3 — CID 166542724

IUPACtert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCOCC[C@@]1(C)CNCCN1c1cc(C)n(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C22H39N5O3/c1-17-15-19(26-13-10-23-16-22(26,5)9-14-29-6)24-27(17)18-7-11-25(12-8-18)20(28)30-21(2,3)4/h15,18,23H,7-14,16H2,1-6H3/t22-/m0/s1
InChIKeyAGSBXISZOBIRQS-QFIPXVFZSA-N
MW421.59 g/mol
LogP2.97
Rot. Bonds5

About tert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 166542724) has the molecular formula C22H39N5O3 and a molecular weight of 421.59 g/mol. Its IUPAC name is tert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
PubChem CID166542724
Molecular FormulaC22H39N5O3
Molecular Weight421.59 g/mol
Exact Mass421.31
IUPAC Nametert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCOCC[C@@]1(C)CNCCN1c1cc(C)n(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C22H39N5O3/c1-17-15-19(26-13-10-23-16-22(26,5)9-14-29-6)24-27(17)18-7-11-25(12-8-18)20(28)30-21(2,3)4/h15,18,23H,7-14,16H2,1-6H3/t22-/m0/s1
InChIKeyAGSBXISZOBIRQS-QFIPXVFZSA-N
XLogP2.97
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(4,4-diethoxy-2,2-dimethylpiperidin-1-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265121
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
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 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-[(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 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 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-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265773
tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 167794254
tert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543106

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate (CID 166542724) is tert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate is COCC[C@@]1(C)CNCCN1c1cc(C)n(C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is AGSBXISZOBIRQS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H39N5O3/c1-17-15-19(26-13-10-23-16-22(26,5)9-14-29-6)24-27(17)18-7-11-25(12-8-18)20(28)30-21(2,3)4/h15,18,23H,7-14,16H2,1-6H3/t22-/m0/s1.
What are the key properties of tert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 421.59 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166542724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).