8-(cyclopropylmethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

C18H25F3N2O6S — CID 155843698

IUPAC8-(cyclopropylmethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CC3(C2)C(COCC2CC2)CCS3(=O)=O)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O4S.C2HF3O2/c1-12-6-15(17-22-12)7-18-10-16(11-18)14(4-5-23(16,19)20)9-21-8-13-2-3-13;3-2(4,5)1(6)7/h6,13-14H,2-5,7-11H2,1H3;(H,6,7)
InChIKeyRTIZLSNSRMRDMK-UHFFFAOYSA-N
MW454.47 g/mol
LogP2.03
Rot. Bonds6

About 8-(cyclopropylmethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

8-(cyclopropylmethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155843698) has the molecular formula C18H25F3N2O6S and a molecular weight of 454.47 g/mol. Its IUPAC name is 8-(cyclopropylmethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(cyclopropylmethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155843698
Molecular FormulaC18H25F3N2O6S
Molecular Weight454.47 g/mol
Exact Mass454.14
IUPAC Name8-(cyclopropylmethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CC3(C2)C(COCC2CC2)CCS3(=O)=O)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O4S.C2HF3O2/c1-12-6-15(17-22-12)7-18-10-16(11-18)14(4-5-23(16,19)20)9-21-8-13-2-3-13;3-2(4,5)1(6)7/h6,13-14H,2-5,7-11H2,1H3;(H,6,7)
InChIKeyRTIZLSNSRMRDMK-UHFFFAOYSA-N
XLogP2.03
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(cyclopropylmethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(cyclopropylmethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155843698) is 8-(cyclopropylmethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(cyclopropylmethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(cyclopropylmethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is Cc1cc(CN2CC3(C2)C(COCC2CC2)CCS3(=O)=O)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(cyclopropylmethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is RTIZLSNSRMRDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S.C2HF3O2/c1-12-6-15(17-22-12)7-18-10-16(11-18)14(4-5-23(16,19)20)9-21-8-13-2-3-13;3-2(4,5)1(6)7/h6,13-14H,2-5,7-11H2,1H3;(H,6,7).
What are the key properties of 8-(cyclopropylmethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
8-(cyclopropylmethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 454.47 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).