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

C21H21NO3 — CID 10544774

IUPAC(4R,5S)-3-[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESC=C1C[C@@H](N2C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)[C@@H]1CO
InChIInChI=1S/C21H21NO3/c1-14-12-18(17(14)13-23)22-19(15-8-4-2-5-9-15)20(25-21(22)24)16-10-6-3-7-11-16/h2-11,17-20,23H,1,12-13H2/t17-,18-,19-,20+/m1/s1
InChIKeySFYHBSKYHMJILF-WTGUMLROSA-N
MW335.40 g/mol
LogP3.86
Rot. Bonds4

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

(4R,5S)-3-[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one (PubChem CID 10544774) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (4R,5S)-3-[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
PubChem CID10544774
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(4R,5S)-3-[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESC=C1C[C@@H](N2C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)[C@@H]1CO
InChIInChI=1S/C21H21NO3/c1-14-12-18(17(14)13-23)22-19(15-8-4-2-5-9-15)20(25-21(22)24)16-10-6-3-7-11-16/h2-11,17-20,23H,1,12-13H2/t17-,18-,19-,20+/m1/s1
InChIKeySFYHBSKYHMJILF-WTGUMLROSA-N
XLogP3.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456700
Z-D-Prolinol
CID 5314177
tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
CID 44456703
tert-butyl (2S,3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456651
tert-butyl (2S,3S,4R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456866
benzyl N-benzyl-N-(2-hydroxyethyl)carbamate
CID 337567
Benzyl 2-benzyl-3-hydroxypiperidine-1-carboxylate
CID 44413821
tert-butyl (2S,3R,4S)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456674
tert-butyl (2R,3S,4R)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456720
tert-butyl (2R,3S,4R)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
CID 44456747
tert-butyl (2S,3S,4R)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456896
(4S,5R)-3-ethenyl-4,5-diphenyl-1,3-oxazolidin-2-one
CID 10999952

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one (CID 10544774) is (4R,5S)-3-[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one is C=C1C[C@@H](N2C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)[C@@H]1CO.
What is the InChIKey of (4R,5S)-3-[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The InChIKey is SFYHBSKYHMJILF-WTGUMLROSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14-12-18(17(14)13-23)22-19(15-8-4-2-5-9-15)20(25-21(22)24)16-10-6-3-7-11-16/h2-11,17-20,23H,1,12-13H2/t17-,18-,19-,20+/m1/s1.
What are the key properties of (4R,5S)-3-[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one has a molecular weight of 335.40 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10544774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).