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

C8H13NO3 — CID 101448339

IUPAC(1R,2S,8R)-2-hydroxy-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1[C@@H](O)[C@@H](CO)[C@H]2CCCN12
InChIInChI=1S/C8H13NO3/c10-4-5-6-2-1-3-9(6)8(12)7(5)11/h5-7,10-11H,1-4H2/t5-,6+,7-/m0/s1
InChIKeyFEPDNVHVHLRNNB-XVMARJQXSA-N
MW171.20 g/mol
LogP-1.04
Rot. Bonds1

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

(1R,2S,8R)-2-hydroxy-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 101448339) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (1R,2S,8R)-2-hydroxy-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1R,2S,8R)-2-hydroxy-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID101448339
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(1R,2S,8R)-2-hydroxy-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1[C@@H](O)[C@@H](CO)[C@H]2CCCN12
InChIInChI=1S/C8H13NO3/c10-4-5-6-2-1-3-9(6)8(12)7(5)11/h5-7,10-11H,1-4H2/t5-,6+,7-/m0/s1
InChIKeyFEPDNVHVHLRNNB-XVMARJQXSA-N
XLogP-1.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 73028037
(7R,8S)-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 10749410
(1S,8S)-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11040914
(7S,8R)-8-hydroxy-7-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 10511372
(2S,7S,8S)-8-hydroxy-7-methyl-2-tri(propan-2-yl)silyloxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 10639962
(2S,7R,8R)-8-hydroxy-7-methyl-2-tri(propan-2-yl)silyloxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 10806141
(1R,8S)-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11607952
8-hydroxy-7-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 15341659
2-hydroxy-dihydro-1H-pyrrolizine-3,5(2H,6H)-dione
CID 13911561
1-(Hydroxymethyl)-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 143517527
(1R)-6-hydroxy-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylic acid
CID 155046971
(6S,8R)-8-ethyl-6-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 155630018

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R)-2-hydroxy-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (1R,2S,8R)-2-hydroxy-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 101448339) is (1R,2S,8R)-2-hydroxy-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (1R,2S,8R)-2-hydroxy-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (1R,2S,8R)-2-hydroxy-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is O=C1[C@@H](O)[C@@H](CO)[C@H]2CCCN12.
What is the InChIKey of (1R,2S,8R)-2-hydroxy-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is FEPDNVHVHLRNNB-XVMARJQXSA-N. The full InChI is InChI=1S/C8H13NO3/c10-4-5-6-2-1-3-9(6)8(12)7(5)11/h5-7,10-11H,1-4H2/t5-,6+,7-/m0/s1.
What are the key properties of (1R,2S,8R)-2-hydroxy-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(1R,2S,8R)-2-hydroxy-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 171.20 g/mol, XLogP of -1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R)-2-hydroxy-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 101448339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).