benzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate

C22H27N3O6 — CID 135342014

IUPACbenzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate
SMILESO=C(Nc1cn(C2CCC3(CC2)OCCO3)nc1OC1COC1)OCc1ccccc1
InChIInChI=1S/C22H27N3O6/c26-21(28-13-16-4-2-1-3-5-16)23-19-12-25(24-20(19)31-18-14-27-15-18)17-6-8-22(9-7-17)29-10-11-30-22/h1-5,12,17-18H,6-11,13-15H2,(H,23,26)
InChIKeyNOTZCHFWAFGSRL-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.27
Rot. Bonds6

About benzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate

benzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate (PubChem CID 135342014) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is benzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate
PubChem CID135342014
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Namebenzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate
SMILESO=C(Nc1cn(C2CCC3(CC2)OCCO3)nc1OC1COC1)OCc1ccccc1
InChIInChI=1S/C22H27N3O6/c26-21(28-13-16-4-2-1-3-5-16)23-19-12-25(24-20(19)31-18-14-27-15-18)17-6-8-22(9-7-17)29-10-11-30-22/h1-5,12,17-18H,6-11,13-15H2,(H,23,26)
InChIKeyNOTZCHFWAFGSRL-UHFFFAOYSA-N
XLogP3.27
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylmethoxypyrazole-4-carboxylic acid
CID 146445917
benzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate
CID 146446353
benzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride
CID 146446084
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630
methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 58911777
benzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate
CID 146445866
benzyl N-[(7R,8S)-8-amino-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
CID 141094427
benzyl N-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)carbamate
CID 90792459
benzyl 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)benzoate
CID 66761730
benzyl N-[(7R,8S)-7-(methylamino)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 58208830
benzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166458703
benzyl N-[(3S)-1-[(7R)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 59315591

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate?
The IUPAC name of benzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate (CID 135342014) is benzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate is O=C(Nc1cn(C2CCC3(CC2)OCCO3)nc1OC1COC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate?
The InChIKey is NOTZCHFWAFGSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c26-21(28-13-16-4-2-1-3-5-16)23-19-12-25(24-20(19)31-18-14-27-15-18)17-6-8-22(9-7-17)29-10-11-30-22/h1-5,12,17-18H,6-11,13-15H2,(H,23,26).
What are the key properties of benzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate?
benzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate has a molecular weight of 429.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate is sourced from PubChem (CID 135342014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).