tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate

C17H24N2O4 — CID 11438596

IUPACtert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C=C/C(=O)n2cccc2)COC1(C)C
InChIInChI=1S/C17H24N2O4/c1-16(2,3)23-15(21)19-13(12-22-17(19,4)5)8-9-14(20)18-10-6-7-11-18/h6-11,13H,12H2,1-5H3/b9-8+/t13-/m1/s1
InChIKeyGKLKRBRNVQHPIN-MMQHEFTJSA-N
MW320.39 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 11438596) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate
PubChem CID11438596
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nametert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C=C/C(=O)n2cccc2)COC1(C)C
InChIInChI=1S/C17H24N2O4/c1-16(2,3)23-15(21)19-13(12-22-17(19,4)5)8-9-14(20)18-10-6-7-11-18/h6-11,13H,12H2,1-5H3/b9-8+/t13-/m1/s1
InChIKeyGKLKRBRNVQHPIN-MMQHEFTJSA-N
XLogP3.06
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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 (4S)-4-[(Z)-2-fluoroethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15319101
tert-butyl 4-[(E)-3-hydroxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14660983
tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 87546265
tert-butyl (4R)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxobut-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10916361
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
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699
tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68714273
tert-butyl (4S)-4-(3-hydroxy-2-methylprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91132840
tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 72816401
(Z)-6-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]hex-5-enoic acid
CID 11109786
tert-butyl 4-[2-(2-amino-1,3-thiazol-5-yl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 175450414

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate (CID 11438596) is tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](/C=C/C(=O)n2cccc2)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is GKLKRBRNVQHPIN-MMQHEFTJSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-16(2,3)23-15(21)19-13(12-22-17(19,4)5)8-9-14(20)18-10-6-7-11-18/h6-11,13H,12H2,1-5H3/b9-8+/t13-/m1/s1.
What are the key properties of tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11438596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).