(4R,5S)-3-[(1R,2R,3S)-3-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one

C28H29NO4 — CID 10813140

IUPAC(4R,5S)-3-[(1R,2R,3S)-3-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1[C@@H]1C[C@H](CO)[C@H]1COCc1ccccc1
InChIInChI=1S/C28H29NO4/c30-17-23-16-25(24(23)19-32-18-20-10-4-1-5-11-20)29-26(21-12-6-2-7-13-21)27(33-28(29)31)22-14-8-3-9-15-22/h1-15,23-27,30H,16-19H2/t23-,24-,25-,26-,27+/m1/s1
InChIKeyJJZKPDLWUJJMGI-ACFIUOAZSA-N
MW443.54 g/mol
LogP5.14
Rot. Bonds8

About (4R,5S)-3-[(1R,2R,3S)-3-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(1R,2R,3S)-3-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one (PubChem CID 10813140) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is (4R,5S)-3-[(1R,2R,3S)-3-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(1R,2R,3S)-3-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
PubChem CID10813140
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name(4R,5S)-3-[(1R,2R,3S)-3-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1[C@@H]1C[C@H](CO)[C@H]1COCc1ccccc1
InChIInChI=1S/C28H29NO4/c30-17-23-16-25(24(23)19-32-18-20-10-4-1-5-11-20)29-26(21-12-6-2-7-13-21)27(33-28(29)31)22-14-8-3-9-15-22/h1-15,23-27,30H,16-19H2/t23-,24-,25-,26-,27+/m1/s1
InChIKeyJJZKPDLWUJJMGI-ACFIUOAZSA-N
XLogP5.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S)-3-[(1S,2S)-2-[benzyl(dimethyl)silyl]cyclopropyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 42604161
(2S,3S,4S,5R)-2,5-diphenyl-3,4-bis(phenylmethoxymethyl)oxolane
CID 10994244
[(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 102317805
(5S)-3-phenyl-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 124582958
(1S,2S,3S,4R)-2,3-bis(phenylmethoxymethyl)bicyclo[2.1.0]pentane
CID 166976209
[(1S,2R)-2-[(E)-2-[(1R,2S)-2-(phenylmethoxymethyl)cyclopropyl]ethenyl]cyclopropyl]methanol
CID 100952584
(3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22828466
(5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 11958153
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
benzyl (2R)-2-chloro-2-[(2R)-2-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]spiro[2.2]pentan-2-yl]acetate
CID 10767319
5-phenylmethoxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 14002041

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(1R,2R,3S)-3-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(1R,2R,3S)-3-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one (CID 10813140) is (4R,5S)-3-[(1R,2R,3S)-3-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(1R,2R,3S)-3-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(1R,2R,3S)-3-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one is O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1[C@@H]1C[C@H](CO)[C@H]1COCc1ccccc1.
What is the InChIKey of (4R,5S)-3-[(1R,2R,3S)-3-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The InChIKey is JJZKPDLWUJJMGI-ACFIUOAZSA-N. The full InChI is InChI=1S/C28H29NO4/c30-17-23-16-25(24(23)19-32-18-20-10-4-1-5-11-20)29-26(21-12-6-2-7-13-21)27(33-28(29)31)22-14-8-3-9-15-22/h1-15,23-27,30H,16-19H2/t23-,24-,25-,26-,27+/m1/s1.
What are the key properties of (4R,5S)-3-[(1R,2R,3S)-3-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(1R,2R,3S)-3-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one has a molecular weight of 443.54 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(1R,2R,3S)-3-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10813140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).