ethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate

C22H29N3O4 — CID 25382149

IUPACethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCCCN1Cc1cn(C)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H29N3O4/c1-3-27-21(26)13-18-6-4-5-9-25(18)15-17-14-24(2)23-22(17)16-7-8-19-20(12-16)29-11-10-28-19/h7-8,12,14,18H,3-6,9-11,13,15H2,1-2H3/t18-/m0/s1
InChIKeyJACKCUAJJZMUJC-SFHVURJKSA-N
MW399.49 g/mol
LogP3.17
Rot. Bonds6

About ethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate

ethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate (PubChem CID 25382149) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate
PubChem CID25382149
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nameethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCCCN1Cc1cn(C)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H29N3O4/c1-3-27-21(26)13-18-6-4-5-9-25(18)15-17-14-24(2)23-22(17)16-7-8-19-20(12-16)29-11-10-28-19/h7-8,12,14,18H,3-6,9-11,13,15H2,1-2H3/t18-/m0/s1
InChIKeyJACKCUAJJZMUJC-SFHVURJKSA-N
XLogP3.17
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine
CID 42529261
ethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate
CID 25367233
2-[(2R)-1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetamide
CID 95868809
2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole
CID 45171892
(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine
CID 28697901
ethyl 2-[(2R)-1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate
CID 42382400
methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate
CID 62028859
azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone
CID 35810279
ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate
CID 157374650
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43012605
ethyl 2-[(2R)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate
CID 42557347
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 34748017

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate (CID 25382149) is ethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate is CCOC(=O)C[C@@H]1CCCCN1Cc1cn(C)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate?
The InChIKey is JACKCUAJJZMUJC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-27-21(26)13-18-6-4-5-9-25(18)15-17-14-24(2)23-22(17)16-7-8-19-20(12-16)29-11-10-28-19/h7-8,12,14,18H,3-6,9-11,13,15H2,1-2H3/t18-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate?
ethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate has a molecular weight of 399.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate is sourced from PubChem (CID 25382149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).