(8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

C17H27N3O3S — CID 124808398

IUPAC(8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCc1cc(CN2CC3(C2)[C@@H](COCC2CC2)CCS3(=O)=O)n(C)n1
InChIInChI=1S/C17H27N3O3S/c1-13-7-16(19(2)18-13)8-20-11-17(12-20)15(5-6-24(17,21)22)10-23-9-14-3-4-14/h7,14-15H,3-6,8-12H2,1-2H3/t15-/m1/s1
InChIKeyHLBVJSMMVYBGAQ-OAHLLOKOSA-N
MW353.49 g/mol
LogP1.14
Rot. Bonds6

About (8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

(8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 124808398) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is (8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

Compound Name(8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
PubChem CID124808398
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name(8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCc1cc(CN2CC3(C2)[C@@H](COCC2CC2)CCS3(=O)=O)n(C)n1
InChIInChI=1S/C17H27N3O3S/c1-13-7-16(19(2)18-13)8-20-11-17(12-20)15(5-6-24(17,21)22)10-23-9-14-3-4-14/h7,14-15H,3-6,8-12H2,1-2H3/t15-/m1/s1
InChIKeyHLBVJSMMVYBGAQ-OAHLLOKOSA-N
XLogP1.14
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124810214
[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 124794690
6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine
CID 124820006
(8S)-8-(ethoxymethyl)-2-(pyridin-4-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124870152
1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone
CID 124821417
(8R)-8-(ethoxymethyl)-2-(quinolin-2-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124869855
cyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131669114
[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone
CID 124793674
N-(cyclopropylmethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-amine
CID 115307348
(2,6-dimethyl-4-pyridinyl)-[8-(ethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 133143160
(8R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 124812434
N,N-dimethyl-8-[(6-methyl-2-pyridinyl)methoxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide
CID 131642760

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The IUPAC name of (8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 124808398) is (8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.
What is the SMILES notation for (8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The canonical SMILES for (8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is Cc1cc(CN2CC3(C2)[C@@H](COCC2CC2)CCS3(=O)=O)n(C)n1.
What is the InChIKey of (8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The InChIKey is HLBVJSMMVYBGAQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-13-7-16(19(2)18-13)8-20-11-17(12-20)15(5-6-24(17,21)22)10-23-9-14-3-4-14/h7,14-15H,3-6,8-12H2,1-2H3/t15-/m1/s1.
What are the key properties of (8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
(8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 353.49 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 124808398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).