1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one

C23H28N2O4 — CID 155997985

IUPAC1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(CN2[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C23H28N2O4/c26-15-20-23(29)22(28)19(13-16-5-2-1-3-6-16)25(20)14-17-8-10-18(11-9-17)24-12-4-7-21(24)27/h1-3,5-6,8-11,19-20,22-23,26,28-29H,4,7,12-15H2/t19-,20+,22-,23+/m0/s1
InChIKeyHEILFDGEYUQKFS-PABCKOPISA-N
MW396.49 g/mol
LogP1.32
Rot. Bonds6

About 1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one

1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one (PubChem CID 155997985) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one
PubChem CID155997985
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(CN2[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C23H28N2O4/c26-15-20-23(29)22(28)19(13-16-5-2-1-3-6-16)25(20)14-17-8-10-18(11-9-17)24-12-4-7-21(24)27/h1-3,5-6,8-11,19-20,22-23,26,28-29H,4,7,12-15H2/t19-,20+,22-,23+/m0/s1
InChIKeyHEILFDGEYUQKFS-PABCKOPISA-N
XLogP1.32
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
formic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one
CID 155972900
(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol
CID 155997541
N-(1-benzylpyrrolidin-3-yl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 17436953
tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 71484387
N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-2-phenylacetamide
CID 70004760
N-(2,2-diphenylethyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 26313258
N-benzyl-N-methyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 27666071
1-(4-chlorophenyl)piperidin-2-one
CID 53422142
1-[4-[2-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-2-oxoethyl]phenyl]pyrrolidin-2-one
CID 95782144
(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol
CID 155997546
(3S)-3-(4-benzhydrylpiperazin-1-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
CID 51620732

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one (CID 155997985) is 1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(CN2[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of 1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one?
The InChIKey is HEILFDGEYUQKFS-PABCKOPISA-N. The full InChI is InChI=1S/C23H28N2O4/c26-15-20-23(29)22(28)19(13-16-5-2-1-3-6-16)25(20)14-17-8-10-18(11-9-17)24-12-4-7-21(24)27/h1-3,5-6,8-11,19-20,22-23,26,28-29H,4,7,12-15H2/t19-,20+,22-,23+/m0/s1.
What are the key properties of 1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one?
1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one has a molecular weight of 396.49 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 155997985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).