(8S)-8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

C16H25N3O3S — CID 124815332

IUPAC(8S)-8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCn1cc(CN2CC3(C2)[C@H](COCC2CC2)CCS3(=O)=O)cn1
InChIInChI=1S/C16H25N3O3S/c1-18-7-14(6-17-18)8-19-11-16(12-19)15(4-5-23(16,20)21)10-22-9-13-2-3-13/h6-7,13,15H,2-5,8-12H2,1H3/t15-/m0/s1
InChIKeyDXXWWGWNMMWHSV-HNNXBMFYSA-N
MW339.46 g/mol
LogP0.84
Rot. Bonds6

About (8S)-8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

(8S)-8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 124815332) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is (8S)-8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

Compound Name(8S)-8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
PubChem CID124815332
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name(8S)-8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCn1cc(CN2CC3(C2)[C@H](COCC2CC2)CCS3(=O)=O)cn1
InChIInChI=1S/C16H25N3O3S/c1-18-7-14(6-17-18)8-19-11-16(12-19)15(4-5-23(16,20)21)10-22-9-13-2-3-13/h6-7,13,15H,2-5,8-12H2,1H3/t15-/m0/s1
InChIKeyDXXWWGWNMMWHSV-HNNXBMFYSA-N
XLogP0.84
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The IUPAC name of (8S)-8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 124815332) is (8S)-8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.
What is the SMILES notation for (8S)-8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The canonical SMILES for (8S)-8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is Cn1cc(CN2CC3(C2)[C@H](COCC2CC2)CCS3(=O)=O)cn1.
What is the InChIKey of (8S)-8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The InChIKey is DXXWWGWNMMWHSV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-18-7-14(6-17-18)8-19-11-16(12-19)15(4-5-23(16,20)21)10-22-9-13-2-3-13/h6-7,13,15H,2-5,8-12H2,1H3/t15-/m0/s1.
What are the key properties of (8S)-8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
(8S)-8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 339.46 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 124815332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).