8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C18H26F3N3O4 — CID 155846785

IUPAC8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3(C2)OCCC3COCC2CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2.C2HF3O2/c1-18-7-14(6-17-18)8-19-11-16(12-19)15(4-5-21-16)10-20-9-13-2-3-13;3-2(4,5)1(6)7/h6-7,13,15H,2-5,8-12H2,1H3;(H,6,7)
InChIKeyXCHXVWVDHJZHBB-UHFFFAOYSA-N
MW405.42 g/mol
LogP2.07
Rot. Bonds6

About 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155846785) has the molecular formula C18H26F3N3O4 and a molecular weight of 405.42 g/mol. Its IUPAC name is 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155846785
Molecular FormulaC18H26F3N3O4
Molecular Weight405.42 g/mol
Exact Mass405.19
IUPAC Name8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3(C2)OCCC3COCC2CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2.C2HF3O2/c1-18-7-14(6-17-18)8-19-11-16(12-19)15(4-5-21-16)10-20-9-13-2-3-13;3-2(4,5)1(6)7/h6-7,13,15H,2-5,8-12H2,1H3;(H,6,7)
InChIKeyXCHXVWVDHJZHBB-UHFFFAOYSA-N
XLogP2.07
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155846785) is 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC3(C2)OCCC3COCC2CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is XCHXVWVDHJZHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.C2HF3O2/c1-18-7-14(6-17-18)8-19-11-16(12-19)15(4-5-21-16)10-20-9-13-2-3-13;3-2(4,5)1(6)7/h6-7,13,15H,2-5,8-12H2,1H3;(H,6,7).
What are the key properties of 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 405.42 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).