1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate

C39H58N2O9S — CID 160916625

IUPAC1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate
SMILESCCOC(=O)c1cn(C(=O)OC(C)(C)C)nc1OCCC1C2(CC2)C12CC2.CS(=O)(=O)OCCC1C2(CC2)C12CC2.OCCC1C2(CC2)C12CC2
InChIInChI=1S/C20H28N2O5.C10H16O3S.C9H14O/c1-5-25-16(23)13-12-22(17(24)27-18(2,3)4)21-15(13)26-11-6-14-19(7-8-19)20(14)9-10-20;1-14(11,12)13-7-2-8-9(3-4-9)10(8)5-6-10;10-6-1-7-8(2-3-8)9(7)4-5-9/h12,14H,5-11H2,1-4H3;8H,2-7H2,1H3;7,10H,1-6H2
InChIKeySRMHCPKLBCQZIR-UHFFFAOYSA-N
MW730.96 g/mol
LogP6.90
Rot. Bonds12

About 1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate

1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate (PubChem CID 160916625) has the molecular formula C39H58N2O9S and a molecular weight of 730.96 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate
PubChem CID160916625
Molecular FormulaC39H58N2O9S
Molecular Weight730.96 g/mol
Exact Mass730.39
IUPAC Name1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate
SMILESCCOC(=O)c1cn(C(=O)OC(C)(C)C)nc1OCCC1C2(CC2)C12CC2.CS(=O)(=O)OCCC1C2(CC2)C12CC2.OCCC1C2(CC2)C12CC2
InChIInChI=1S/C20H28N2O5.C10H16O3S.C9H14O/c1-5-25-16(23)13-12-22(17(24)27-18(2,3)4)21-15(13)26-11-6-14-19(7-8-19)20(14)9-10-20;1-14(11,12)13-7-2-8-9(3-4-9)10(8)5-6-10;10-6-1-7-8(2-3-8)9(7)4-5-9/h12,14H,5-11H2,1-4H3;8H,2-7H2,1H3;7,10H,1-6H2
InChIKeySRMHCPKLBCQZIR-UHFFFAOYSA-N
XLogP6.90
TPSA143.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.96
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate with MolForge

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Related Compounds

2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate
CID 159833848
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 169197747
tert-butyl 2-[2-(3-methylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71634825
tert-butyl (2R)-2-[2-(3-methylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 97176860
1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate
CID 146270204
1-O-tert-butyl 3-O-ethyl 4-methylsulfonyloxy-2,3-dihydropyrrole-1,3-dicarboxylate
CID 156636245
tert-butyl 3-[2-(1-methylcyclopropyl)ethoxy]pyrazole-1-carboxylate
CID 134393462
ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 142401016
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 175544616
6-O-tert-butyl 3-O-ethyl 7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 165143435
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 118404564

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate (CID 160916625) is 1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate is CCOC(=O)c1cn(C(=O)OC(C)(C)C)nc1OCCC1C2(CC2)C12CC2.CS(=O)(=O)OCCC1C2(CC2)C12CC2.OCCC1C2(CC2)C12CC2.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate?
The InChIKey is SRMHCPKLBCQZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5.C10H16O3S.C9H14O/c1-5-25-16(23)13-12-22(17(24)27-18(2,3)4)21-15(13)26-11-6-14-19(7-8-19)20(14)9-10-20;1-14(11,12)13-7-2-8-9(3-4-9)10(8)5-6-10;10-6-1-7-8(2-3-8)9(7)4-5-9/h12,14H,5-11H2,1-4H3;8H,2-7H2,1H3;7,10H,1-6H2.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate?
1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate has a molecular weight of 730.96 g/mol, XLogP of 6.90, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate is sourced from PubChem (CID 160916625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).