(3,3-dioxo-4-oxa-3λ6-thiatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate

C16H27NO5S — CID 170264839

IUPAC(3,3-dioxo-4-oxa-3λ6-thiatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate
SMILESCC(C)N(CC(=O)OC1CC2CC1C1COS(=O)(=O)C21)C(C)C
InChIInChI=1S/C16H27NO5S/c1-9(2)17(10(3)4)7-15(18)22-14-6-11-5-12(14)13-8-21-23(19,20)16(11)13/h9-14,16H,5-8H2,1-4H3
InChIKeyCUQQIZSGVKRIHN-UHFFFAOYSA-N
MW345.46 g/mol
LogP1.40
Rot. Bonds5

About (3,3-dioxo-4-oxa-3λ6-thiatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate

(3,3-dioxo-4-oxa-3λ6-thiatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate (PubChem CID 170264839) has the molecular formula C16H27NO5S and a molecular weight of 345.46 g/mol. Its IUPAC name is (3,3-dioxo-4-oxa-3λ6-thiatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate.

Molecular Properties

Compound Name(3,3-dioxo-4-oxa-3λ6-thiatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate
PubChem CID170264839
Molecular FormulaC16H27NO5S
Molecular Weight345.46 g/mol
Exact Mass345.16
IUPAC Name(3,3-dioxo-4-oxa-3λ6-thiatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate
SMILESCC(C)N(CC(=O)OC1CC2CC1C1COS(=O)(=O)C21)C(C)C
InChIInChI=1S/C16H27NO5S/c1-9(2)17(10(3)4)7-15(18)22-14-6-11-5-12(14)13-8-21-23(19,20)16(11)13/h9-14,16H,5-8H2,1-4H3
InChIKeyCUQQIZSGVKRIHN-UHFFFAOYSA-N
XLogP1.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate
CID 170264759
(3-methyl-2,2-dioxooxathiolan-4-yl) acetate
CID 90002753
lithium;dimethylamino 2-[di(propan-2-yl)amino]acetate;hydride
CID 174567234
(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate
CID 90002599
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate
CID 152960697
[3,4-bis(2-hydroxypropanoyloxy)-8-tricyclo[5.2.1.02,6]decanyl] 2-hydroxypropanoate
CID 59660463
3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate
CID 126683046
2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89000422
1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate
CID 139888972
[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 157405202
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate
CID 67964667
(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate
CID 90003314

Frequently Asked Questions

What is the IUPAC name of (3,3-dioxo-4-oxa-3λ6-thiatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate?
The IUPAC name of (3,3-dioxo-4-oxa-3λ6-thiatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate (CID 170264839) is (3,3-dioxo-4-oxa-3λ6-thiatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate.
What is the SMILES notation for (3,3-dioxo-4-oxa-3λ6-thiatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate?
The canonical SMILES for (3,3-dioxo-4-oxa-3λ6-thiatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate is CC(C)N(CC(=O)OC1CC2CC1C1COS(=O)(=O)C21)C(C)C.
What is the InChIKey of (3,3-dioxo-4-oxa-3λ6-thiatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate?
The InChIKey is CUQQIZSGVKRIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5S/c1-9(2)17(10(3)4)7-15(18)22-14-6-11-5-12(14)13-8-21-23(19,20)16(11)13/h9-14,16H,5-8H2,1-4H3.
What are the key properties of (3,3-dioxo-4-oxa-3λ6-thiatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate?
(3,3-dioxo-4-oxa-3λ6-thiatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate has a molecular weight of 345.46 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dioxo-4-oxa-3λ6-thiatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate is sourced from PubChem (CID 170264839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).