N-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide

C15H25NO6S — CID 121380643

IUPACN-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCOCOC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C15H25NO6S/c1-15(2,3)14(17)16-4-5-20-8-21-12-9-6-10-11(7-9)23(18,19)22-13(10)12/h9-13H,4-8H2,1-3H3,(H,16,17)
InChIKeyWQAGMWNDPBCRPK-UHFFFAOYSA-N
MW347.43 g/mol
LogP0.64
Rot. Bonds6

About N-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide

N-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide (PubChem CID 121380643) has the molecular formula C15H25NO6S and a molecular weight of 347.43 g/mol. Its IUPAC name is N-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide
PubChem CID121380643
Molecular FormulaC15H25NO6S
Molecular Weight347.43 g/mol
Exact Mass347.14
IUPAC NameN-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCOCOC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C15H25NO6S/c1-15(2,3)14(17)16-4-5-20-8-21-12-9-6-10-11(7-9)23(18,19)22-13(10)12/h9-13H,4-8H2,1-3H3,(H,16,17)
InChIKeyWQAGMWNDPBCRPK-UHFFFAOYSA-N
XLogP0.64
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide
CID 162202640
[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate
CID 158436930
4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylidenebutanedioate
CID 89114045
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate
CID 126664112
(2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 58520277
2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid
CID 159607376
N-[2-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,2-dimethylpropanamide
CID 156551208
4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate
CID 89114082
N-(2-cyclohexyloxyethyl)-2,2-dimethylpropanamide
CID 61149982
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate
CID 58264917
5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid
CID 161499516
2-(2,2-dimethylpropanoylamino)ethyl 2-methylprop-2-enoate
CID 90228448

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide (CID 121380643) is N-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCOCOC1C2CC3C1OS(=O)(=O)C3C2.
What is the InChIKey of N-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide?
The InChIKey is WQAGMWNDPBCRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6S/c1-15(2,3)14(17)16-4-5-20-8-21-12-9-6-10-11(7-9)23(18,19)22-13(10)12/h9-13H,4-8H2,1-3H3,(H,16,17).
What are the key properties of N-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide?
N-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide has a molecular weight of 347.43 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 121380643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).