1,1,1,2,3,3-hexafluoropropan-2-yl 2-[[4-fluoro-2-(3-methylmorpholin-4-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C22H26F7N3O3 — CID 144770384

IUPAC1,1,1,2,3,3-hexafluoropropan-2-yl 2-[[4-fluoro-2-(3-methylmorpholin-4-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC1COCCN1c1cc(F)ccc1CN1CC2CN(C(=O)OC(F)(C(F)F)C(F)(F)F)CC2C1
InChIInChI=1S/C22H26F7N3O3/c1-13-12-34-5-4-32(13)18-6-17(23)3-2-14(18)7-30-8-15-10-31(11-16(15)9-30)20(33)35-21(26,19(24)25)22(27,28)29/h2-3,6,13,15-16,19H,4-5,7-12H2,1H3
InChIKeyWMXOYSUZSVOXNS-UHFFFAOYSA-N
MW513.45 g/mol
LogP4.04
Rot. Bonds5

About 1,1,1,2,3,3-hexafluoropropan-2-yl 2-[[4-fluoro-2-(3-methylmorpholin-4-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

1,1,1,2,3,3-hexafluoropropan-2-yl 2-[[4-fluoro-2-(3-methylmorpholin-4-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 144770384) has the molecular formula C22H26F7N3O3 and a molecular weight of 513.45 g/mol. Its IUPAC name is 1,1,1,2,3,3-hexafluoropropan-2-yl 2-[[4-fluoro-2-(3-methylmorpholin-4-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name1,1,1,2,3,3-hexafluoropropan-2-yl 2-[[4-fluoro-2-(3-methylmorpholin-4-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID144770384
Molecular FormulaC22H26F7N3O3
Molecular Weight513.45 g/mol
Exact Mass513.19
IUPAC Name1,1,1,2,3,3-hexafluoropropan-2-yl 2-[[4-fluoro-2-(3-methylmorpholin-4-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC1COCCN1c1cc(F)ccc1CN1CC2CN(C(=O)OC(F)(C(F)F)C(F)(F)F)CC2C1
InChIInChI=1S/C22H26F7N3O3/c1-13-12-34-5-4-32(13)18-6-17(23)3-2-14(18)7-30-8-15-10-31(11-16(15)9-30)20(33)35-21(26,19(24)25)22(27,28)29/h2-3,6,13,15-16,19H,4-5,7-12H2,1H3
InChIKeyWMXOYSUZSVOXNS-UHFFFAOYSA-N
XLogP4.04
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1,2,3,3-hexafluoropropan-2-yl 2-[[4-fluoro-2-(3-methylmorpholin-4-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 159955477
4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]morpholine-3-carboxylic acid
CID 122549421
1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 130346054
4-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]morpholine-3-carboxylic acid
CID 130455555
N-[[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]methyl]cyclopropanamine
CID 114848287
methyl 4-[(2,4-difluorophenyl)methyl]morpholine-3-carboxylate
CID 113253204
1-[2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]phenyl]ethanone
CID 51683134
2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 154131371
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-5-fluorobenzoic acid
CID 113336310
(2,5-dihydroxypyrrol-1-yl) 2-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 123708800
N-[[2-(3-methylmorpholin-4-yl)phenyl]methyl]ethanamine
CID 43542427
N-[[2-(3-methylmorpholin-4-yl)phenyl]methyl]propan-2-amine
CID 43542425

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3-hexafluoropropan-2-yl 2-[[4-fluoro-2-(3-methylmorpholin-4-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of 1,1,1,2,3,3-hexafluoropropan-2-yl 2-[[4-fluoro-2-(3-methylmorpholin-4-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 144770384) is 1,1,1,2,3,3-hexafluoropropan-2-yl 2-[[4-fluoro-2-(3-methylmorpholin-4-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for 1,1,1,2,3,3-hexafluoropropan-2-yl 2-[[4-fluoro-2-(3-methylmorpholin-4-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for 1,1,1,2,3,3-hexafluoropropan-2-yl 2-[[4-fluoro-2-(3-methylmorpholin-4-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC1COCCN1c1cc(F)ccc1CN1CC2CN(C(=O)OC(F)(C(F)F)C(F)(F)F)CC2C1.
What is the InChIKey of 1,1,1,2,3,3-hexafluoropropan-2-yl 2-[[4-fluoro-2-(3-methylmorpholin-4-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is WMXOYSUZSVOXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F7N3O3/c1-13-12-34-5-4-32(13)18-6-17(23)3-2-14(18)7-30-8-15-10-31(11-16(15)9-30)20(33)35-21(26,19(24)25)22(27,28)29/h2-3,6,13,15-16,19H,4-5,7-12H2,1H3.
What are the key properties of 1,1,1,2,3,3-hexafluoropropan-2-yl 2-[[4-fluoro-2-(3-methylmorpholin-4-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
1,1,1,2,3,3-hexafluoropropan-2-yl 2-[[4-fluoro-2-(3-methylmorpholin-4-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 513.45 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3-hexafluoropropan-2-yl 2-[[4-fluoro-2-(3-methylmorpholin-4-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 144770384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).