(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol

C17H23N3O3 — CID 155997546

IUPAC(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol
SMILESCn1ccnc1CN1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H23N3O3/c1-19-8-7-18-15(19)10-20-13(9-12-5-3-2-4-6-12)16(22)17(23)14(20)11-21/h2-8,13-14,16-17,21-23H,9-11H2,1H3/t13-,14+,16-,17+/m0/s1
InChIKeyFOPQDZVPXUTTPO-HDEZJCGLSA-N
MW317.39 g/mol
LogP-0.07
Rot. Bonds5

About (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol

(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol (PubChem CID 155997546) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol
PubChem CID155997546
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol
SMILESCn1ccnc1CN1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H23N3O3/c1-19-8-7-18-15(19)10-20-13(9-12-5-3-2-4-6-12)16(22)17(23)14(20)11-21/h2-8,13-14,16-17,21-23H,9-11H2,1H3/t13-,14+,16-,17+/m0/s1
InChIKeyFOPQDZVPXUTTPO-HDEZJCGLSA-N
XLogP-0.07
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67340937
2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 124816993
(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119713
(3S,4R)-1-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 134699950
1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 86285845
[1-(1-methylimidazol-2-yl)-3-phenylpropan-2-yl]hydrazine
CID 105195404
[1-[(1-methylimidazol-2-yl)methyl]-3-(3-phenylpropyl)piperidin-3-yl]methanol
CID 45203607
(2R)-2-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropan-1-ol
CID 104922812
1-methyl-2-[[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methyl]imidazole
CID 95595150
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 56778681
tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 71484387
3-[[(2S,3R)-3-methoxy-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022710

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol (CID 155997546) is (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol is Cn1ccnc1CN1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol?
The InChIKey is FOPQDZVPXUTTPO-HDEZJCGLSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-19-8-7-18-15(19)10-20-13(9-12-5-3-2-4-6-12)16(22)17(23)14(20)11-21/h2-8,13-14,16-17,21-23H,9-11H2,1H3/t13-,14+,16-,17+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol?
(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol has a molecular weight of 317.39 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 155997546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).