1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone

C21H25NO4 — CID 11121805

IUPAC1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C(O)C[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C21H25NO4/c1-16(23)22-19(15-25-13-17-8-4-2-5-9-17)20(12-21(22)24)26-14-18-10-6-3-7-11-18/h2-11,19-21,24H,12-15H2,1H3/t19-,20+,21?/m1/s1
InChIKeyXVZBXXGGCONQCN-PDYHCXRVSA-N
MW355.43 g/mol
LogP2.73
Rot. Bonds7

About 1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone

1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 11121805) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID11121805
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C(O)C[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C21H25NO4/c1-16(23)22-19(15-25-13-17-8-4-2-5-9-17)20(12-21(22)24)26-14-18-10-6-3-7-11-18/h2-11,19-21,24H,12-15H2,1H3/t19-,20+,21?/m1/s1
InChIKeyXVZBXXGGCONQCN-PDYHCXRVSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one
CID 90180936
3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one
CID 123603516
(2R,3R,5R,6R)-2,3-dihydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 130422396
2-(hydroxymethyl)-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 175740726
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 14629884
methyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate
CID 102080852
1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
CID 18426108
[(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate
CID 10961801
(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 11382284
(1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10505136
(3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone (CID 11121805) is 1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1C(O)C[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of 1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is XVZBXXGGCONQCN-PDYHCXRVSA-N. The full InChI is InChI=1S/C21H25NO4/c1-16(23)22-19(15-25-13-17-8-4-2-5-9-17)20(12-21(22)24)26-14-18-10-6-3-7-11-18/h2-11,19-21,24H,12-15H2,1H3/t19-,20+,21?/m1/s1.
What are the key properties of 1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone?
1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 355.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 11121805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).