tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H24ClNO3 — CID 68714273

IUPACtert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C=Cc2cccc(Cl)c2)COC1(C)C
InChIInChI=1S/C18H24ClNO3/c1-17(2,3)23-16(21)20-15(12-22-18(20,4)5)10-9-13-7-6-8-14(19)11-13/h6-11,15H,12H2,1-5H3/t15-/m0/s1
InChIKeyHZQALADXFQOHNV-HNNXBMFYSA-N
MW337.85 g/mol
LogP4.73
Rot. Bonds2

About tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 68714273) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID68714273
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Nametert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C=Cc2cccc(Cl)c2)COC1(C)C
InChIInChI=1S/C18H24ClNO3/c1-17(2,3)23-16(21)20-15(12-22-18(20,4)5)10-9-13-7-6-8-14(19)11-13/h6-11,15H,12H2,1-5H3/t15-/m0/s1
InChIKeyHZQALADXFQOHNV-HNNXBMFYSA-N
XLogP4.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 87546265
tert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 130381396
tert-butyl (4S)-4-[(Z)-2-fluoroethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15319101
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 76800293
tert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68715190
(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)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 11438596
tert-butyl 4-[(E)-3-hydroxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14660983
tert-butyl 4-[2-(2-amino-1,3-thiazol-5-yl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 175450414
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699
tert-butyl (4S)-4-[(3-formylphenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 87655300
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 68714273) is tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](C=Cc2cccc(Cl)c2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is HZQALADXFQOHNV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-17(2,3)23-16(21)20-15(12-22-18(20,4)5)10-9-13-7-6-8-14(19)11-13/h6-11,15H,12H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 337.85 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 68714273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).