tert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H24ClNO3 — CID 175019811

IUPACtert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=Cc1cc(C2COC(C)(C)N2C(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C18H24ClNO3/c1-7-12-10-13(8-9-14(12)19)15-11-22-18(5,6)20(15)16(21)23-17(2,3)4/h7-10,15H,1,11H2,2-6H3
InChIKeyVYVPPQUYAYIGDW-UHFFFAOYSA-N
MW337.85 g/mol
LogP5.03
Rot. Bonds2

About tert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 175019811) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID175019811
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Nametert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=Cc1cc(C2COC(C)(C)N2C(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C18H24ClNO3/c1-7-12-10-13(8-9-14(12)19)15-11-22-18(5,6)20(15)16(21)23-17(2,3)4/h7-10,15H,1,11H2,2-6H3
InChIKeyVYVPPQUYAYIGDW-UHFFFAOYSA-N
XLogP5.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.85
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4S)-4-(4-chloro-3-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138552439
4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid
CID 67151557
tert-butyl (4S)-4-(4-hydroxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 130408299
tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 175020070
tert-butyl (4S)-4-(4-iodophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67151646
tert-butyl (4R)-4-(4-bromophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 164875432
tert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138552116
(4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138544889
tert-butyl 4-(3-fluoro-4-hydrazinylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142558784
tert-butyl (4R)-2,2-dimethyl-4-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 164875447
tert-butyl (4R)-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 101170002
4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138544893

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 175019811) is tert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=Cc1cc(C2COC(C)(C)N2C(=O)OC(C)(C)C)ccc1Cl.
What is the InChIKey of tert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is VYVPPQUYAYIGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-7-12-10-13(8-9-14(12)19)15-11-22-18(5,6)20(15)16(21)23-17(2,3)4/h7-10,15H,1,11H2,2-6H3.
What are the key properties of tert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 337.85 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 175019811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).