9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

C16H26F3N3O6 — CID 155865050

IUPAC9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)C1=NOC2(CCCN(CC(O)CO)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25N3O4.C2HF3O2/c1-2-5-15-13(20)12-7-14(21-16-12)4-3-6-17(10-14)8-11(19)9-18;3-2(4,5)1(6)7/h11,18-19H,2-10H2,1H3,(H,15,20);(H,6,7)
InChIKeyFLOTZFSMVOLRCN-UHFFFAOYSA-N
MW413.39 g/mol
LogP0.11
Rot. Bonds6

About 9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155865050) has the molecular formula C16H26F3N3O6 and a molecular weight of 413.39 g/mol. Its IUPAC name is 9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155865050
Molecular FormulaC16H26F3N3O6
Molecular Weight413.39 g/mol
Exact Mass413.18
IUPAC Name9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)C1=NOC2(CCCN(CC(O)CO)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25N3O4.C2HF3O2/c1-2-5-15-13(20)12-7-14(21-16-12)4-3-6-17(10-14)8-11(19)9-18;3-2(4,5)1(6)7/h11,18-19H,2-10H2,1H3,(H,15,20);(H,6,7)
InChIKeyFLOTZFSMVOLRCN-UHFFFAOYSA-N
XLogP0.11
TPSA131.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155864755
9-[(3,3-difluorocyclobutyl)methyl]-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131682428
9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155864878
9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 171695428
N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155864957
9-butyl-N-(3,3-difluorocyclobutyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131682461
N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155826788
N-(3,3-difluorocyclobutyl)-9-(3-methylbutyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131682510
N-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155864656
N-methyl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131682458
9-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131682582
9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155838823

Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155865050) is 9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is CCCNC(=O)C1=NOC2(CCCN(CC(O)CO)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FLOTZFSMVOLRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4.C2HF3O2/c1-2-5-15-13(20)12-7-14(21-16-12)4-3-6-17(10-14)8-11(19)9-18;3-2(4,5)1(6)7/h11,18-19H,2-10H2,1H3,(H,15,20);(H,6,7).
What are the key properties of 9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 413.39 g/mol, XLogP of 0.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).