(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate

C19H31NO4 — CID 170264759

IUPAC(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate
SMILESCC(C)N(CC(=O)OC1CC2CC1C1C2C(=O)OC1(C)C)C(C)C
InChIInChI=1S/C19H31NO4/c1-10(2)20(11(3)4)9-15(21)23-14-8-12-7-13(14)17-16(12)18(22)24-19(17,5)6/h10-14,16-17H,7-9H2,1-6H3
InChIKeyCZXAANZVYYZBID-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.62
Rot. Bonds5

About (5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate

(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate (PubChem CID 170264759) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is (5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate.

Molecular Properties

Compound Name(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate
PubChem CID170264759
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate
SMILESCC(C)N(CC(=O)OC1CC2CC1C1C2C(=O)OC1(C)C)C(C)C
InChIInChI=1S/C19H31NO4/c1-10(2)20(11(3)4)9-15(21)23-14-8-12-7-13(14)17-16(12)18(22)24-19(17,5)6/h10-14,16-17H,7-9H2,1-6H3
InChIKeyCZXAANZVYYZBID-UHFFFAOYSA-N
XLogP2.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 122493559
(3,3-dioxo-4-oxa-3λ6-thiatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate
CID 170264839
5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 21049883
9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one
CID 21351580
4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
CID 20762822
[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 89115462
[(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate
CID 126487493
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate
CID 71001624
(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888779
[2-[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-amino-2-methylbutanoate
CID 123578594
5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 159488642
(1R)-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 129309288

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate?
The IUPAC name of (5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate (CID 170264759) is (5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate.
What is the SMILES notation for (5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate?
The canonical SMILES for (5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate is CC(C)N(CC(=O)OC1CC2CC1C1C2C(=O)OC1(C)C)C(C)C.
What is the InChIKey of (5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate?
The InChIKey is CZXAANZVYYZBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-10(2)20(11(3)4)9-15(21)23-14-8-12-7-13(14)17-16(12)18(22)24-19(17,5)6/h10-14,16-17H,7-9H2,1-6H3.
What are the key properties of (5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate?
(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate has a molecular weight of 337.46 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate is sourced from PubChem (CID 170264759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).