4-[2-(cyclopropylmethoxy)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C22H32F3NO5 — CID 155864599

IUPAC4-[2-(cyclopropylmethoxy)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)OCCC3CCOCC2CC2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31NO3.C2HF3O2/c1-16-2-5-19(24-16)14-21-10-8-20(9-11-21)18(7-13-23-20)6-12-22-15-17-3-4-17;3-2(4,5)1(6)7/h2,5,17-18H,3-4,6-15H2,1H3;(H,6,7)
InChIKeyWPPBYXKEKFLIIC-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.41
Rot. Bonds7

About 4-[2-(cyclopropylmethoxy)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

4-[2-(cyclopropylmethoxy)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155864599) has the molecular formula C22H32F3NO5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155864599
Molecular FormulaC22H32F3NO5
Molecular Weight447.49 g/mol
Exact Mass447.22
IUPAC Name4-[2-(cyclopropylmethoxy)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)OCCC3CCOCC2CC2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31NO3.C2HF3O2/c1-16-2-5-19(24-16)14-21-10-8-20(9-11-21)18(7-13-23-20)6-12-22-15-17-3-4-17;3-2(4,5)1(6)7/h2,5,17-18H,3-4,6-15H2,1H3;(H,6,7)
InChIKeyWPPBYXKEKFLIIC-UHFFFAOYSA-N
XLogP4.41
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-[2-(cyclopropylmethoxy)ethyl]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155862381
3-methoxy-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155855672
8-(cyclopropylmethyl)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859513
[4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone
CID 131659692
4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859647
[(4R)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
CID 124789427
[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
CID 124789426
cyclopent-3-en-1-yl-[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124787497
cyclopent-3-en-1-yl-[4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 131656162
[4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone
CID 131643624
[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 124835536
4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118745538

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-(cyclopropylmethoxy)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155864599) is 4-[2-(cyclopropylmethoxy)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CC2)OCCC3CCOCC2CC2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is WPPBYXKEKFLIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3.C2HF3O2/c1-16-2-5-19(24-16)14-21-10-8-20(9-11-21)18(7-13-23-20)6-12-22-15-17-3-4-17;3-2(4,5)1(6)7/h2,5,17-18H,3-4,6-15H2,1H3;(H,6,7).
What are the key properties of 4-[2-(cyclopropylmethoxy)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
4-[2-(cyclopropylmethoxy)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 447.49 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).