tert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C28H37NO7 — CID 134833628

IUPACtert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37NO7/c1-27(2,3)36-26(31)29-22(19-35-28(29,4)5)23(33-17-20-13-9-7-10-14-20)24(25(30)32-6)34-18-21-15-11-8-12-16-21/h7-16,22-24H,17-19H2,1-6H3/t22-,23-,24-/m0/s1
InChIKeyYIKSREHTAIODMZ-HJOGWXRNSA-N
MW499.60 g/mol
LogP4.70
Rot. Bonds9

About tert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134833628) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134833628
Molecular FormulaC28H37NO7
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Nametert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37NO7/c1-27(2,3)36-26(31)29-22(19-35-28(29,4)5)23(33-17-20-13-9-7-10-14-20)24(25(30)32-6)34-18-21-15-11-8-12-16-21/h7-16,22-24H,17-19H2,1-6H3/t22-,23-,24-/m0/s1
InChIKeyYIKSREHTAIODMZ-HJOGWXRNSA-N
XLogP4.70
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11222491
benzyl (4R)-4-(3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 177853108
(2R,3R)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]butan-1-one
CID 59910084
Benzyl 5-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 390239
benzyl (1S,4S)-1-acetyloxy-4-[[(3S,4S)-3-methoxyoxan-4-yl]-(2,2,2-trifluoroacetyl)amino]cyclopent-2-ene-1-carboxylate
CID 89514042
tert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate
CID 163376951
5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid
CID 163377238
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-[(2-oxo-2-phenylmethoxyethoxy)methyl]pyrrolidine-1,2-dicarboxylate
CID 169198191
tert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate
CID 175456091
tert-butyl (4R)-5-oxo-4-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3-carboxylate
CID 90419460
methyl (2S,3S,4S)-4-(dimethylamino)-5-methoxy-2,3-bis(phenylmethoxy)pentanoate
CID 10787236
tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11081442

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134833628) is tert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YIKSREHTAIODMZ-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H37NO7/c1-27(2,3)36-26(31)29-22(19-35-28(29,4)5)23(33-17-20-13-9-7-10-14-20)24(25(30)32-6)34-18-21-15-11-8-12-16-21/h7-16,22-24H,17-19H2,1-6H3/t22-,23-,24-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 499.60 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134833628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).