benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate

C20H27NO5 — CID 146673646

IUPACbenzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)/C=C/[C@H]1COC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO5/c1-19(2,3)26-17(22)12-11-16-14-25-20(4,5)21(16)18(23)24-13-15-9-7-6-8-10-15/h6-12,16H,13-14H2,1-5H3/b12-11+/t16-/m0/s1
InChIKeyPKRRRGCGTCFHIG-PCUGXKRQSA-N
MW361.44 g/mol
LogP3.66
Rot. Bonds4

About benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate

benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 146673646) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate
PubChem CID146673646
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namebenzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)/C=C/[C@H]1COC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO5/c1-19(2,3)26-17(22)12-11-16-14-25-20(4,5)21(16)18(23)24-13-15-9-7-6-8-10-15/h6-12,16H,13-14H2,1-5H3/b12-11+/t16-/m0/s1
InChIKeyPKRRRGCGTCFHIG-PCUGXKRQSA-N
XLogP3.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101170009
(E)-3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]prop-2-enoic acid
CID 71040825
tert-butyl (4R)-4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 45142147
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate
CID 178002813
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
sodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane
CID 161352046
tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 11438596
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 13006163
benzyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67079773

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate (CID 146673646) is benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)/C=C/[C@H]1COC(C)(C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is PKRRRGCGTCFHIG-PCUGXKRQSA-N. The full InChI is InChI=1S/C20H27NO5/c1-19(2,3)26-17(22)12-11-16-14-25-20(4,5)21(16)18(23)24-13-15-9-7-6-8-10-15/h6-12,16H,13-14H2,1-5H3/b12-11+/t16-/m0/s1.
What are the key properties of benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate?
benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 146673646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).