(1S,2S,6R,8R)-2-benzyl-1,6-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C14H17NO3 — CID 54756538

IUPAC(1S,2S,6R,8R)-2-benzyl-1,6-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1[C@@H](Cc2ccccc2)[C@H](O)[C@H]2C[C@@H](O)CN12
InChIInChI=1S/C14H17NO3/c16-10-7-12-13(17)11(14(18)15(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-13,16-17H,6-8H2/t10-,11+,12-,13+/m1/s1
InChIKeyMCRLSGFTRROBCZ-XQHKEYJVSA-N
MW247.29 g/mol
LogP0.18
Rot. Bonds2

About (1S,2S,6R,8R)-2-benzyl-1,6-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(1S,2S,6R,8R)-2-benzyl-1,6-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 54756538) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (1S,2S,6R,8R)-2-benzyl-1,6-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1S,2S,6R,8R)-2-benzyl-1,6-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID54756538
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(1S,2S,6R,8R)-2-benzyl-1,6-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1[C@@H](Cc2ccccc2)[C@H](O)[C@H]2C[C@@H](O)CN12
InChIInChI=1S/C14H17NO3/c16-10-7-12-13(17)11(14(18)15(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-13,16-17H,6-8H2/t10-,11+,12-,13+/m1/s1
InChIKeyMCRLSGFTRROBCZ-XQHKEYJVSA-N
XLogP0.18
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,6R,8R)-2-benzyl-1,6-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one with MolForge

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Related Compounds

3H-Pyrrolizin-3-one, hexahydro-1-hydroxy-1-phenyl-, trans-
CID 3046225
3H-Pyrrolizin-3-one, hexahydro-1-hydroxy-1-phenyl-, cis-
CID 3077803
[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 118739676
(1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 134924675
(4R,5R)-5-(hydroxymethyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 13825981
(4S,5S)-5-(Hydroxymethyl)-1-methyl-4-phenyl-2-pyrrolidinone
CID 13825982
Tert-butyl 2-[2-benzyl-1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate
CID 68814725
2-(R)-[2-(S)-Benzyl-1-(S)-hydroxy-3-(4-(S)-isopropyl-2-oxo-oxazolidin-3-yl)-3-oxopropyl]-4-(R)-fluoropyrrolidine-1-carboxylic acid tert-butyl ester
CID 68814727
tert-butyl 2-[(1S,2S)-2-benzyl-1-hydroxy-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-4-fluoropyrrolidine-1-carboxylate
CID 68814728
tert-butyl (2S,4S)-2-[(1R,2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-hydroxy-2-methyl-3-oxopropyl]-4-fluoropyrrolidine-1-carboxylate
CID 122494706
tert-butyl 2-[(1R,2R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-hydroxy-2-methyl-3-oxopropyl]-4-fluoropyrrolidine-1-carboxylate
CID 132187540
tert-butyl (2S,4S)-2-[(1R,2R)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-hydroxy-2-methyl-3-oxopropyl]-4-fluoropyrrolidine-1-carboxylate
CID 132187542

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8R)-2-benzyl-1,6-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (1S,2S,6R,8R)-2-benzyl-1,6-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 54756538) is (1S,2S,6R,8R)-2-benzyl-1,6-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (1S,2S,6R,8R)-2-benzyl-1,6-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (1S,2S,6R,8R)-2-benzyl-1,6-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is O=C1[C@@H](Cc2ccccc2)[C@H](O)[C@H]2C[C@@H](O)CN12.
What is the InChIKey of (1S,2S,6R,8R)-2-benzyl-1,6-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is MCRLSGFTRROBCZ-XQHKEYJVSA-N. The full InChI is InChI=1S/C14H17NO3/c16-10-7-12-13(17)11(14(18)15(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-13,16-17H,6-8H2/t10-,11+,12-,13+/m1/s1.
What are the key properties of (1S,2S,6R,8R)-2-benzyl-1,6-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(1S,2S,6R,8R)-2-benzyl-1,6-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 247.29 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8R)-2-benzyl-1,6-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 54756538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).