cyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone

C16H25NO4S — CID 131669114

IUPACcyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
SMILESO=C(C1CCC1)N1CC2(C1)C(COCC1CC1)CCS2(=O)=O
InChIInChI=1S/C16H25NO4S/c18-15(13-2-1-3-13)17-10-16(11-17)14(6-7-22(16,19)20)9-21-8-12-4-5-12/h12-14H,1-11H2
InChIKeyDXIWMIPVCFJDQU-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.23
Rot. Bonds5

About cyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone

cyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 131669114) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is cyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID131669114
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Namecyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
SMILESO=C(C1CCC1)N1CC2(C1)C(COCC1CC1)CCS2(=O)=O
InChIInChI=1S/C16H25NO4S/c18-15(13-2-1-3-13)17-10-16(11-17)14(6-7-22(16,19)20)9-21-8-12-4-5-12/h12-14H,1-11H2
InChIKeyDXIWMIPVCFJDQU-UHFFFAOYSA-N
XLogP1.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone
CID 124793674
[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 124794690
1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone
CID 124821417
2-ethoxy-1-[8-(ethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 131669103
(8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124808398
(2,6-dimethyl-4-pyridinyl)-[8-(ethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 133143160
(4,5-dimethylthiophen-2-yl)-[(8R)-8-(ethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124869887
[(8S)-8-(ethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 124912360
cyclobutyl-(3-fluoro-3-methylazetidin-1-yl)methanone
CID 130890914
cyclopropylmethoxymethylcyclopropane;hydron
CID 175036707
N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155851910
2-(4-fluoro-2-methoxyphenyl)-1-[(8R)-8-(methoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124915542

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of cyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone (CID 131669114) is cyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for cyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for cyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone is O=C(C1CCC1)N1CC2(C1)C(COCC1CC1)CCS2(=O)=O.
What is the InChIKey of cyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is DXIWMIPVCFJDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c18-15(13-2-1-3-13)17-10-16(11-17)14(6-7-22(16,19)20)9-21-8-12-4-5-12/h12-14H,1-11H2.
What are the key properties of cyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone?
cyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 327.45 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 131669114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).