(2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one

C20H26F3N3O3 — CID 54661495

IUPAC(2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
SMILESO=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CCC(F)(F)F)N1CCCCC1
InChIInChI=1S/C20H26F3N3O3/c21-20(22,23)7-10-25-17-13(11-26-15(17)5-4-6-16(26)28)14(12-27)18(25)19(29)24-8-2-1-3-9-24/h4-6,13-14,17-18,27H,1-3,7-12H2/t13-,14-,17+,18-/m1/s1
InChIKeyFIEDKRRKXFOSSI-KJWYOANISA-N
MW413.44 g/mol
LogP1.78
Rot. Bonds4

About (2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one

(2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one (PubChem CID 54661495) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is (2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one.

Molecular Properties

Compound Name(2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
PubChem CID54661495
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC Name(2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
SMILESO=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CCC(F)(F)F)N1CCCCC1
InChIInChI=1S/C20H26F3N3O3/c21-20(22,23)7-10-25-17-13(11-26-15(17)5-4-6-16(26)28)14(12-27)18(25)19(29)24-8-2-1-3-9-24/h4-6,13-14,17-18,27H,1-3,7-12H2/t13-,14-,17+,18-/m1/s1
InChIKeyFIEDKRRKXFOSSI-KJWYOANISA-N
XLogP1.78
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661814
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54660700
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54664246
(1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54663448
methyl (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-6-oxo-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54661737
(2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54662594
(2R,3R,3aS,9bS)-7-(2-fluorophenyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54660867
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methyl-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660901
(2S,3S,3aR,9bR)-7-(2-fluorophenyl)-3-(hydroxymethyl)-2-(morpholine-4-carbonyl)-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54663143
(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-propyl-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663480
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662636
(2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661721

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The IUPAC name of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one (CID 54661495) is (2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one.
What is the SMILES notation for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The canonical SMILES for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one is O=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CCC(F)(F)F)N1CCCCC1.
What is the InChIKey of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The InChIKey is FIEDKRRKXFOSSI-KJWYOANISA-N. The full InChI is InChI=1S/C20H26F3N3O3/c21-20(22,23)7-10-25-17-13(11-26-15(17)5-4-6-16(26)28)14(12-27)18(25)19(29)24-8-2-1-3-9-24/h4-6,13-14,17-18,27H,1-3,7-12H2/t13-,14-,17+,18-/m1/s1.
What are the key properties of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one has a molecular weight of 413.44 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one is sourced from PubChem (CID 54661495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).