9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C21H32F3N3O4 — CID 118742376

IUPAC9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN1C(=O)CCC12CCCN(C(=O)C1CC=CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O2.C2HF3O2/c1-20(2)14-15-22-17(23)8-10-19(22)9-5-12-21(13-11-19)18(24)16-6-3-4-7-16;3-2(4,5)1(6)7/h3-4,16H,5-15H2,1-2H3;(H,6,7)
InChIKeyWRPCFHHYAFLEEN-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.52
Rot. Bonds4

About 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742376) has the molecular formula C21H32F3N3O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742376
Molecular FormulaC21H32F3N3O4
Molecular Weight447.50 g/mol
Exact Mass447.23
IUPAC Name9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN1C(=O)CCC12CCCN(C(=O)C1CC=CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O2.C2HF3O2/c1-20(2)14-15-22-17(23)8-10-19(22)9-5-12-21(13-11-19)18(24)16-6-3-4-7-16;3-2(4,5)1(6)7/h3-4,16H,5-15H2,1-2H3;(H,6,7)
InChIKeyWRPCFHHYAFLEEN-UHFFFAOYSA-N
XLogP2.52
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(Cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 118742377
(5R)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 97484805
(5S)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 97484808

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 118742376) is 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is CN(C)CCN1C(=O)CCC12CCCN(C(=O)C1CC=CC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is WRPCFHHYAFLEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.C2HF3O2/c1-20(2)14-15-22-17(23)8-10-19(22)9-5-12-21(13-11-19)18(24)16-6-3-4-7-16;3-2(4,5)1(6)7/h3-4,16H,5-15H2,1-2H3;(H,6,7).
What are the key properties of 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 447.50 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).