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

C28H27NO3 — CID 10646058

IUPAC(4R,5S)-3-[(1R,2R)-3-methylidene-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESC=C1C[C@@H](N2C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C28H27NO3/c1-20-17-25(24(20)19-31-18-21-11-5-2-6-12-21)29-26(22-13-7-3-8-14-22)27(32-28(29)30)23-15-9-4-10-16-23/h2-16,24-27H,1,17-19H2/t24-,25-,26-,27+/m1/s1
InChIKeyLUZCWFLRWZNYHE-CWTOASCOSA-N
MW425.53 g/mol
LogP6.08
Rot. Bonds7

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

(4R,5S)-3-[(1R,2R)-3-methylidene-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one (PubChem CID 10646058) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (4R,5S)-3-[(1R,2R)-3-methylidene-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(1R,2R)-3-methylidene-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
PubChem CID10646058
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name(4R,5S)-3-[(1R,2R)-3-methylidene-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESC=C1C[C@@H](N2C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C28H27NO3/c1-20-17-25(24(20)19-31-18-21-11-5-2-6-12-21)29-26(22-13-7-3-8-14-22)27(32-28(29)30)23-15-9-4-10-16-23/h2-16,24-27H,1,17-19H2/t24-,25-,26-,27+/m1/s1
InChIKeyLUZCWFLRWZNYHE-CWTOASCOSA-N
XLogP6.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Benzyl (2S,3R)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 981233
(2R,3S)-(-)-N-Z-6-oxo-2,3-diphenylmorpholine
CID 981238
Benzyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 3902786
3-(1-Benzyl-piperidin-4-yl)-5,5-diphenyl-oxazolidin-2-one
CID 16124710
3,4-Dimethyl-2,5-diphenyl-1,3-oxazolidine
CID 434347
Pyrrolidine, 1-benzyl-3-(diphenylmethoxy)-, perchlorate
CID 3025249
2,5-Diphenyl-3,4-dimethyloxazolidine
CID 73585
(4S,5R)-3-ethenyl-4,5-diphenyl-1,3-oxazolidin-2-one
CID 10999952
Pyrrolidine, 3-(phenylmethoxy)-2-(phenylmethoxy)methyl-1-(phenylmethyl)-, (2R,3S)-
CID 90471286
(+)-(2S,3S,4S,5S)-N-(tert-butoxycarbonyl)-3-[3,5-bis-(trifluoromethyl)-phenylmethoxy]-4,5-dimethyl-2-phenyl-pyrrolidine
CID 139056863
benzyl (2R,3R)-4-methylene-2-(m-tolyl)-3-(2,4,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 145453079
benzyl (2R,3S)-4-methylene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453101

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(1R,2R)-3-methylidene-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(1R,2R)-3-methylidene-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one (CID 10646058) is (4R,5S)-3-[(1R,2R)-3-methylidene-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(1R,2R)-3-methylidene-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(1R,2R)-3-methylidene-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one is C=C1C[C@@H](N2C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of (4R,5S)-3-[(1R,2R)-3-methylidene-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The InChIKey is LUZCWFLRWZNYHE-CWTOASCOSA-N. The full InChI is InChI=1S/C28H27NO3/c1-20-17-25(24(20)19-31-18-21-11-5-2-6-12-21)29-26(22-13-7-3-8-14-22)27(32-28(29)30)23-15-9-4-10-16-23/h2-16,24-27H,1,17-19H2/t24-,25-,26-,27+/m1/s1.
What are the key properties of (4R,5S)-3-[(1R,2R)-3-methylidene-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(1R,2R)-3-methylidene-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one has a molecular weight of 425.53 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(1R,2R)-3-methylidene-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10646058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).