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

C29H29NO5 — CID 10552358

IUPAC(4S,5R)-3-[(1S,2S)-2-ethoxy-3-oxo-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESCCO[C@@]1(COCc2ccccc2)C(=O)C[C@@H]1N1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H29NO5/c1-2-34-29(20-33-19-21-12-6-3-7-13-21)24(18-25(29)31)30-26(22-14-8-4-9-15-22)27(35-28(30)32)23-16-10-5-11-17-23/h3-17,24,26-27H,2,18-20H2,1H3/t24-,26-,27+,29+/m0/s1
InChIKeyFGKIPJJZCFTXTO-VIUUMSQESA-N
MW471.55 g/mol
LogP5.25
Rot. Bonds9

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

(4S,5R)-3-[(1S,2S)-2-ethoxy-3-oxo-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one (PubChem CID 10552358) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is (4S,5R)-3-[(1S,2S)-2-ethoxy-3-oxo-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[(1S,2S)-2-ethoxy-3-oxo-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
PubChem CID10552358
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name(4S,5R)-3-[(1S,2S)-2-ethoxy-3-oxo-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESCCO[C@@]1(COCc2ccccc2)C(=O)C[C@@H]1N1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H29NO5/c1-2-34-29(20-33-19-21-12-6-3-7-13-21)24(18-25(29)31)30-26(22-14-8-4-9-15-22)27(35-28(30)32)23-16-10-5-11-17-23/h3-17,24,26-27H,2,18-20H2,1H3/t24-,26-,27+,29+/m0/s1
InChIKeyFGKIPJJZCFTXTO-VIUUMSQESA-N
XLogP5.25
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2-phenylmethoxyethyl] 2-acetyloxyacetate
CID 390824
[(2R)-2-[(2R,3S)-4-oxo-1-[(1R)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate
CID 390825
trans-(2R,3R)-3-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-2-(phenylmethoxymethyl)cyclobutane-1-carbaldehyde
CID 400575
Pentanedioic acid, 2-acetyl-3-(2-oxo-4,5-diphenyl-3-oxazolidinyl)-, 5-methyl 1-(phenylmethyl) ester
CID 373027
2-(3-(Acetyloxy)-1-benzyl-4-oxo-2-azetidinyl)-2-(benzyloxy)ethyl (acetyloxy)acetate
CID 496414
2-(Benzyloxy)-2-(3-(benzyloxy)-4-oxo-1-(1-phenylethyl)-2-azetidinyl)ethyl (benzyloxy)acetate
CID 496415
(4R,5S)-3-[(1R,2R)-2-ethoxy-3-oxo-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 10552357
(4S,5R)-3-[(1S)-4-oxo-2-(phenylmethoxymethyl)cyclopent-2-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 10575062
tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11081442
(4R)-5,5-dimethyl-4-phenyl-3-[(2S)-2-phenylmethoxypropanoyl]-1,3-oxazolidin-2-one
CID 12028153
[(2R)-2-[(2R,3S)-3-acetyloxy-4-oxo-1-[(1R)-1-phenylethyl]azetidin-2-yl]-2-phenylmethoxyethyl] 2-acetyloxyacetate
CID 15386263
tert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 46209609

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[(1S,2S)-2-ethoxy-3-oxo-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[(1S,2S)-2-ethoxy-3-oxo-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one (CID 10552358) is (4S,5R)-3-[(1S,2S)-2-ethoxy-3-oxo-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[(1S,2S)-2-ethoxy-3-oxo-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[(1S,2S)-2-ethoxy-3-oxo-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one is CCO[C@@]1(COCc2ccccc2)C(=O)C[C@@H]1N1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (4S,5R)-3-[(1S,2S)-2-ethoxy-3-oxo-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The InChIKey is FGKIPJJZCFTXTO-VIUUMSQESA-N. The full InChI is InChI=1S/C29H29NO5/c1-2-34-29(20-33-19-21-12-6-3-7-13-21)24(18-25(29)31)30-26(22-14-8-4-9-15-22)27(35-28(30)32)23-16-10-5-11-17-23/h3-17,24,26-27H,2,18-20H2,1H3/t24-,26-,27+,29+/m0/s1.
What are the key properties of (4S,5R)-3-[(1S,2S)-2-ethoxy-3-oxo-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[(1S,2S)-2-ethoxy-3-oxo-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one has a molecular weight of 471.55 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[(1S,2S)-2-ethoxy-3-oxo-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10552358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).