ethyl 1-[1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-yl]-6-methylpiperidine-3-carboxylate

C20H31N3O4 — CID 146651165

IUPACethyl 1-[1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-yl]-6-methylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCC(C)N(c2cnn(C3CCC4(CC3)OCCO4)c2)C1
InChIInChI=1S/C20H31N3O4/c1-3-25-19(24)16-5-4-15(2)22(13-16)18-12-21-23(14-18)17-6-8-20(9-7-17)26-10-11-27-20/h12,14-17H,3-11,13H2,1-2H3
InChIKeyMSCBXYVWRMPYJS-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.91
Rot. Bonds4

About ethyl 1-[1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-yl]-6-methylpiperidine-3-carboxylate

ethyl 1-[1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-yl]-6-methylpiperidine-3-carboxylate (PubChem CID 146651165) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is ethyl 1-[1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-yl]-6-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-yl]-6-methylpiperidine-3-carboxylate
PubChem CID146651165
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nameethyl 1-[1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-yl]-6-methylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCC(C)N(c2cnn(C3CCC4(CC3)OCCO4)c2)C1
InChIInChI=1S/C20H31N3O4/c1-3-25-19(24)16-5-4-15(2)22(13-16)18-12-21-23(14-18)17-6-8-20(9-7-17)26-10-11-27-20/h12,14-17H,3-11,13H2,1-2H3
InChIKeyMSCBXYVWRMPYJS-UHFFFAOYSA-N
XLogP2.91
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-yl]-6-methylpiperidine-3-carbohydrazide
CID 146650710
ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 159011584
methyl (3S,6R)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6-methylpiperidine-3-carboxylate
CID 146650697
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid
CID 146454338
1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethyl-4-iodopyrazole
CID 67004423
ethyl 2,6-dimethyl-4-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 155147916
ethyl 2-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)sulfamoyl]acetate
CID 79118456
ethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate
CID 126657992
ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylate
CID 12519345
ethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate
CID 146344402
(3R,6S)-1-[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide
CID 95621671

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-yl]-6-methylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-yl]-6-methylpiperidine-3-carboxylate (CID 146651165) is ethyl 1-[1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-yl]-6-methylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-yl]-6-methylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-yl]-6-methylpiperidine-3-carboxylate is CCOC(=O)C1CCC(C)N(c2cnn(C3CCC4(CC3)OCCO4)c2)C1.
What is the InChIKey of ethyl 1-[1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-yl]-6-methylpiperidine-3-carboxylate?
The InChIKey is MSCBXYVWRMPYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-3-25-19(24)16-5-4-15(2)22(13-16)18-12-21-23(14-18)17-6-8-20(9-7-17)26-10-11-27-20/h12,14-17H,3-11,13H2,1-2H3.
What are the key properties of ethyl 1-[1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-yl]-6-methylpiperidine-3-carboxylate?
ethyl 1-[1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-yl]-6-methylpiperidine-3-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-yl]-6-methylpiperidine-3-carboxylate is sourced from PubChem (CID 146651165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).