2,3,3-trimethylbutan-2-yl 2-methyl-3-naphthalen-1-yloxirane-2-carboxylate

C21H26O3 — CID 122399857

IUPAC2,3,3-trimethylbutan-2-yl 2-methyl-3-naphthalen-1-yloxirane-2-carboxylate
SMILESCC1(C(=O)OC(C)(C)C(C)(C)C)OC1c1cccc2ccccc12
InChIInChI=1S/C21H26O3/c1-19(2,3)20(4,5)24-18(22)21(6)17(23-21)16-13-9-11-14-10-7-8-12-15(14)16/h7-13,17H,1-6H3
InChIKeySUBZYPPNWRRERT-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.04
Rot. Bonds3

About 2,3,3-trimethylbutan-2-yl 2-methyl-3-naphthalen-1-yloxirane-2-carboxylate

2,3,3-trimethylbutan-2-yl 2-methyl-3-naphthalen-1-yloxirane-2-carboxylate (PubChem CID 122399857) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2,3,3-trimethylbutan-2-yl 2-methyl-3-naphthalen-1-yloxirane-2-carboxylate.

Molecular Properties

Compound Name2,3,3-trimethylbutan-2-yl 2-methyl-3-naphthalen-1-yloxirane-2-carboxylate
PubChem CID122399857
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name2,3,3-trimethylbutan-2-yl 2-methyl-3-naphthalen-1-yloxirane-2-carboxylate
SMILESCC1(C(=O)OC(C)(C)C(C)(C)C)OC1c1cccc2ccccc12
InChIInChI=1S/C21H26O3/c1-19(2,3)20(4,5)24-18(22)21(6)17(23-21)16-13-9-11-14-10-7-8-12-15(14)16/h7-13,17H,1-6H3
InChIKeySUBZYPPNWRRERT-UHFFFAOYSA-N
XLogP5.04
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-naphthalen-1-yloxirane
CID 116864134
cis-methyl (1S,2S)-1-methyl-2-naphthalen-1-ylcyclopropane-1-carboxylate
CID 11184053
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327
[(2R,5R)-3,3,4,4-tetrafluoro-5-naphthalen-1-yloxolan-2-yl]methyl acetate
CID 46189613
tert-butyl (1R,2R,3S)-3-methyl-2-naphthalen-1-ylcyclobutane-1-carboxylate
CID 102109474
tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 102600196
cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate
CID 101418219
tert-butyl (4R,5S)-5-naphthalen-1-yl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 102253036
cis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 122368356
5,5-dimethyl-4-naphthalen-1-ylpyrrolidin-2-one
CID 66107850
[(2R,5R)-4-benzoyl-2-naphthalen-1-yl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 139037161
5-tert-butyl-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3756991

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylbutan-2-yl 2-methyl-3-naphthalen-1-yloxirane-2-carboxylate?
The IUPAC name of 2,3,3-trimethylbutan-2-yl 2-methyl-3-naphthalen-1-yloxirane-2-carboxylate (CID 122399857) is 2,3,3-trimethylbutan-2-yl 2-methyl-3-naphthalen-1-yloxirane-2-carboxylate.
What is the SMILES notation for 2,3,3-trimethylbutan-2-yl 2-methyl-3-naphthalen-1-yloxirane-2-carboxylate?
The canonical SMILES for 2,3,3-trimethylbutan-2-yl 2-methyl-3-naphthalen-1-yloxirane-2-carboxylate is CC1(C(=O)OC(C)(C)C(C)(C)C)OC1c1cccc2ccccc12.
What is the InChIKey of 2,3,3-trimethylbutan-2-yl 2-methyl-3-naphthalen-1-yloxirane-2-carboxylate?
The InChIKey is SUBZYPPNWRRERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-19(2,3)20(4,5)24-18(22)21(6)17(23-21)16-13-9-11-14-10-7-8-12-15(14)16/h7-13,17H,1-6H3.
What are the key properties of 2,3,3-trimethylbutan-2-yl 2-methyl-3-naphthalen-1-yloxirane-2-carboxylate?
2,3,3-trimethylbutan-2-yl 2-methyl-3-naphthalen-1-yloxirane-2-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylbutan-2-yl 2-methyl-3-naphthalen-1-yloxirane-2-carboxylate is sourced from PubChem (CID 122399857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).