(3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid

C19H28F3N3O4 — CID 127022071

IUPAC(3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@H]2CC[C@@]3(N=C(C)N(CC4CC4)C3=O)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.C2HF3O2/c1-12-18-17(16(21)20(12)9-13-3-4-13)6-5-14-10-19(7-8-22-2)11-15(14)17;3-2(4,5)1(6)7/h13-15H,3-11H2,1-2H3;(H,6,7)/t14-,15+,17-;/m1./s1
InChIKeyBHFLRZZXRCVNGQ-WKLLBTDKSA-N
MW419.44 g/mol
LogP2.02
Rot. Bonds5

About (3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid

(3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid (PubChem CID 127022071) has the molecular formula C19H28F3N3O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is (3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid
PubChem CID127022071
Molecular FormulaC19H28F3N3O4
Molecular Weight419.44 g/mol
Exact Mass419.20
IUPAC Name(3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@H]2CC[C@@]3(N=C(C)N(CC4CC4)C3=O)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.C2HF3O2/c1-12-18-17(16(21)20(12)9-13-3-4-13)6-5-14-10-19(7-8-22-2)11-15(14)17;3-2(4,5)1(6)7/h13-15H,3-11H2,1-2H3;(H,6,7)/t14-,15+,17-;/m1./s1
InChIKeyBHFLRZZXRCVNGQ-WKLLBTDKSA-N
XLogP2.02
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid (CID 127022071) is (3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid is COCCN1C[C@H]2CC[C@@]3(N=C(C)N(CC4CC4)C3=O)[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid?
The InChIKey is BHFLRZZXRCVNGQ-WKLLBTDKSA-N. The full InChI is InChI=1S/C17H27N3O2.C2HF3O2/c1-12-18-17(16(21)20(12)9-13-3-4-13)6-5-14-10-19(7-8-22-2)11-15(14)17;3-2(4,5)1(6)7/h13-15H,3-11H2,1-2H3;(H,6,7)/t14-,15+,17-;/m1./s1.
What are the key properties of (3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid?
(3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid has a molecular weight of 419.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-3'-(cyclopropylmethyl)-2-(2-methoxyethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).