(1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C18H25NO4 — CID 134924675

IUPAC(1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCC(C)(O)[C@@H]1CN2C(=O)C[C@@H](O)[C@@H]2[C@H]1COCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-18(2,22)14-9-19-16(21)8-15(20)17(19)13(14)11-23-10-12-6-4-3-5-7-12/h3-7,13-15,17,20,22H,8-11H2,1-2H3/t13-,14+,15+,17-/m0/s1
InChIKeyFOLVKMMSRFZPIS-HWMZRRJGSA-N
MW319.40 g/mol
LogP1.18
Rot. Bonds5

About (1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 134924675) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID134924675
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCC(C)(O)[C@@H]1CN2C(=O)C[C@@H](O)[C@@H]2[C@H]1COCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-18(2,22)14-9-19-16(21)8-15(20)17(19)13(14)11-23-10-12-6-4-3-5-7-12/h3-7,13-15,17,20,22H,8-11H2,1-2H3/t13-,14+,15+,17-/m0/s1
InChIKeyFOLVKMMSRFZPIS-HWMZRRJGSA-N
XLogP1.18
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6R,7S,7aR)-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)-1-hydroxytetrahydro-1H-pyrrolizin-3(2H)-one
CID 46881729
(6R,7S,7aR)-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)-1-hydroxy-1-methyltetrahydro-1H-pyrrolizin-3(2H)-one
CID 46881779
(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 24750572
(6R,7S,7aS)-6-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methylhexahydro-3H-pyrrolizin-3-one
CID 24750573
(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 87673741
(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 87674424
(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 89340866
(6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414694
(6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414800
6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734614
(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 143517450
(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 145732432

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 134924675) is (1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is CC(C)(O)[C@@H]1CN2C(=O)C[C@@H](O)[C@@H]2[C@H]1COCc1ccccc1.
What is the InChIKey of (1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is FOLVKMMSRFZPIS-HWMZRRJGSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2,22)14-9-19-16(21)8-15(20)17(19)13(14)11-23-10-12-6-4-3-5-7-12/h3-7,13-15,17,20,22H,8-11H2,1-2H3/t13-,14+,15+,17-/m0/s1.
What are the key properties of (1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 319.40 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 134924675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).