[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid

C19H25F3N2O6 — CID 118744600

IUPAC[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccoc1)N1CCOC2(COCCN(CC3CC3)C2)C1
InChIInChI=1S/C17H24N2O4.C2HF3O2/c20-16(15-3-6-21-10-15)19-5-8-23-17(12-19)11-18(4-7-22-13-17)9-14-1-2-14;3-2(4,5)1(6)7/h3,6,10,14H,1-2,4-5,7-9,11-13H2;(H,6,7)
InChIKeyWETXLCCGVFMQRU-UHFFFAOYSA-N
MW434.41 g/mol
LogP1.87
Rot. Bonds3

About [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid

[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118744600) has the molecular formula C19H25F3N2O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118744600
Molecular FormulaC19H25F3N2O6
Molecular Weight434.41 g/mol
Exact Mass434.17
IUPAC Name[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccoc1)N1CCOC2(COCCN(CC3CC3)C2)C1
InChIInChI=1S/C17H24N2O4.C2HF3O2/c20-16(15-3-6-21-10-15)19-5-8-23-17(12-19)11-18(4-7-22-13-17)9-14-1-2-14;3-2(4,5)1(6)7/h3,6,10,14H,1-2,4-5,7-9,11-13H2;(H,6,7)
InChIKeyWETXLCCGVFMQRU-UHFFFAOYSA-N
XLogP1.87
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 118744600) is [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccoc1)N1CCOC2(COCCN(CC3CC3)C2)C1.
What is the InChIKey of [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WETXLCCGVFMQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4.C2HF3O2/c20-16(15-3-6-21-10-15)19-5-8-23-17(12-19)11-18(4-7-22-13-17)9-14-1-2-14;3-2(4,5)1(6)7/h3,6,10,14H,1-2,4-5,7-9,11-13H2;(H,6,7).
What are the key properties of [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid?
[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 434.41 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).