(3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one

C21H25NO4 — CID 50918033

IUPAC(3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C1(C)O
InChIInChI=1S/C21H25NO4/c1-21(24)19(26-14-17-11-7-4-8-12-17)18(20(23)22(21)2)15-25-13-16-9-5-3-6-10-16/h3-12,18-19,24H,13-15H2,1-2H3/t18-,19-,21?/m0/s1
InChIKeyMMWZYINBBZJUNV-CHEUHSMRSA-N
MW355.43 g/mol
LogP2.59
Rot. Bonds7

About (3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one

(3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one (PubChem CID 50918033) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one
PubChem CID50918033
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C1(C)O
InChIInChI=1S/C21H25NO4/c1-21(24)19(26-14-17-11-7-4-8-12-17)18(20(23)22(21)2)15-25-13-16-9-5-3-6-10-16/h3-12,18-19,24H,13-15H2,1-2H3/t18-,19-,21?/m0/s1
InChIKeyMMWZYINBBZJUNV-CHEUHSMRSA-N
XLogP2.59
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R,3S)-1-(benzenesulfonyl)-3-methyl-2-(phenylmethoxymethyl)pyrrolidin-3-ol
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(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
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(4S,5S)-1-benzyl-5-hydroxy-5-methyl-4-phenylmethoxypyrrolidin-2-one
CID 134918254
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CID 46931375
(4S,5S)-4-methyl-5-(phenylmethoxymethyl)cyclopent-2-en-1-one
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(2S,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
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(4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The IUPAC name of (3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one (CID 50918033) is (3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The canonical SMILES for (3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one is CN1C(=O)[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C1(C)O.
What is the InChIKey of (3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one?
The InChIKey is MMWZYINBBZJUNV-CHEUHSMRSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(24)19(26-14-17-11-7-4-8-12-17)18(20(23)22(21)2)15-25-13-16-9-5-3-6-10-16/h3-12,18-19,24H,13-15H2,1-2H3/t18-,19-,21?/m0/s1.
What are the key properties of (3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one?
(3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one has a molecular weight of 355.43 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 50918033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).