(5R,8R)-5-(2-hydroxypropan-2-yl)-8-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

C16H21NO2 — CID 142588506

IUPAC(5R,8R)-5-(2-hydroxypropan-2-yl)-8-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESCC(C)(O)[C@H]1CC[C@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C16H21NO2/c1-15(2,19)13-8-10-16(11-9-14(18)17(13)16)12-6-4-3-5-7-12/h3-7,13,19H,8-11H2,1-2H3/t13-,16-/m1/s1
InChIKeyJLWCOERPPJUVPF-CZUORRHYSA-N
MW259.35 g/mol
LogP2.44
Rot. Bonds2

About (5R,8R)-5-(2-hydroxypropan-2-yl)-8-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

(5R,8R)-5-(2-hydroxypropan-2-yl)-8-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 142588506) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (5R,8R)-5-(2-hydroxypropan-2-yl)-8-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name(5R,8R)-5-(2-hydroxypropan-2-yl)-8-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
PubChem CID142588506
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(5R,8R)-5-(2-hydroxypropan-2-yl)-8-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESCC(C)(O)[C@H]1CC[C@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C16H21NO2/c1-15(2,19)13-8-10-16(11-9-14(18)17(13)16)12-6-4-3-5-7-12/h3-7,13,19H,8-11H2,1-2H3/t13-,16-/m1/s1
InChIKeyJLWCOERPPJUVPF-CZUORRHYSA-N
XLogP2.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,9bR)-2-hydroxy-2-methylspiro[1,9b-dihydropyrrolo[1,2-b]isoindole-3,1'-cyclohexane]-5-one
CID 44155262
(2S,9bR)-2-hydroxy-2-methylspiro[1,9b-dihydropyrrolo[1,2-b]isoindole-3,1'-cyclohexane]-5-one
CID 44155263
(2R,9bR)-2-hydroxy-2-methyl-3,9b-dihydro-1H-pyrrolo[1,2-b]isoindol-5-one
CID 134830954
(2R,9bR)-2-hydroxy-2,3,3-trimethyl-1,9b-dihydropyrrolo[1,2-b]isoindol-5-one
CID 134856696
(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(4-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 142588432
(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(2-fluoro-6-methylphenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 142588435
(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(2-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 142588472
(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(4-fluoro-2-methylphenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 142588475
(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(5-fluoro-2-methylphenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 142588536
(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluoro-2-methylphenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 142588572
(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 142588578
(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(4,5-difluoro-2-methylphenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 142588632

Frequently Asked Questions

What is the IUPAC name of (5R,8R)-5-(2-hydroxypropan-2-yl)-8-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of (5R,8R)-5-(2-hydroxypropan-2-yl)-8-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (CID 142588506) is (5R,8R)-5-(2-hydroxypropan-2-yl)-8-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for (5R,8R)-5-(2-hydroxypropan-2-yl)-8-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for (5R,8R)-5-(2-hydroxypropan-2-yl)-8-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is CC(C)(O)[C@H]1CC[C@]2(c3ccccc3)CCC(=O)N12.
What is the InChIKey of (5R,8R)-5-(2-hydroxypropan-2-yl)-8-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is JLWCOERPPJUVPF-CZUORRHYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-15(2,19)13-8-10-16(11-9-14(18)17(13)16)12-6-4-3-5-7-12/h3-7,13,19H,8-11H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of (5R,8R)-5-(2-hydroxypropan-2-yl)-8-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
(5R,8R)-5-(2-hydroxypropan-2-yl)-8-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 259.35 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R)-5-(2-hydroxypropan-2-yl)-8-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 142588506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).