tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate

C22H29NO6 — CID 10949461

IUPACtert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)/C=C/[C@@H]1OC(=O)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H29NO6/c1-21(2,3)28-18(24)13-12-17-16(14-15-10-8-7-9-11-15)23(19(25)27-17)20(26)29-22(4,5)6/h7-13,16-17H,14H2,1-6H3/b13-12+/t16-,17-/m0/s1
InChIKeyXXJYFWSVZLVLTJ-CPQFKCLQSA-N
MW403.48 g/mol
LogP4.25
Rot. Bonds4

About tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 10949461) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID10949461
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Nametert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)/C=C/[C@@H]1OC(=O)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H29NO6/c1-21(2,3)28-18(24)13-12-17-16(14-15-10-8-7-9-11-15)23(19(25)27-17)20(26)29-22(4,5)6/h7-13,16-17H,14H2,1-6H3/b13-12+/t16-,17-/m0/s1
InChIKeyXXJYFWSVZLVLTJ-CPQFKCLQSA-N
XLogP4.25
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811
4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 77488885
tert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate
CID 139681259
4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 10806707
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate
CID 102207772
tert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate
CID 57293423
tert-butyl (5S)-5-benzyl-4-hydroxy-2-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate
CID 102382984
tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate
CID 155538449
5-[(4R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid
CID 70399400
tert-butyl 4-benzyl-5-(4-methoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70034626
tert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
CID 11047198

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate (CID 10949461) is tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)/C=C/[C@@H]1OC(=O)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is XXJYFWSVZLVLTJ-CPQFKCLQSA-N. The full InChI is InChI=1S/C22H29NO6/c1-21(2,3)28-18(24)13-12-17-16(14-15-10-8-7-9-11-15)23(19(25)27-17)20(26)29-22(4,5)6/h7-13,16-17H,14H2,1-6H3/b13-12+/t16-,17-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10949461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).