tert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C21H33NO5 — CID 134835027

IUPACtert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@@H](CCCO)OCc2ccccc2)COC1(C)C
InChIInChI=1S/C21H33NO5/c1-20(2,3)27-19(24)22-17(15-26-21(22,4)5)18(12-9-13-23)25-14-16-10-7-6-8-11-16/h6-8,10-11,17-18,23H,9,12-15H2,1-5H3/t17-,18+/m0/s1
InChIKeyFPXPXVWQFHRFIA-ZWKOTPCHSA-N
MW379.50 g/mol
LogP3.72
Rot. Bonds7

About tert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134835027) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134835027
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Nametert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@@H](CCCO)OCc2ccccc2)COC1(C)C
InChIInChI=1S/C21H33NO5/c1-20(2,3)27-19(24)22-17(15-26-21(22,4)5)18(12-9-13-23)25-14-16-10-7-6-8-11-16/h6-8,10-11,17-18,23H,9,12-15H2,1-5H3/t17-,18+/m0/s1
InChIKeyFPXPXVWQFHRFIA-ZWKOTPCHSA-N
XLogP3.72
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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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
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
(S)-(+)-1-Cbz-3-pyrrolidinol
CID 13438604
Benzyl 3-hydroxypyrrolidine-1-carboxylate
CID 560953
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
(R)-(-)-1-CBZ-3-pyrrolidinol
CID 11183628
[(2R,4S)-1-methyl-4-[[4-[(E)-oct-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride
CID 155556275
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134835027) is tert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H]([C@@H](CCCO)OCc2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is FPXPXVWQFHRFIA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H33NO5/c1-20(2,3)27-19(24)22-17(15-26-21(22,4)5)18(12-9-13-23)25-14-16-10-7-6-8-11-16/h6-8,10-11,17-18,23H,9,12-15H2,1-5H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134835027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).