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

C17H22ClNO4 — CID 138552339

IUPACtert-butyl (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccc(Cl)c(C=O)c2)COC1(C)C
InChIInChI=1S/C17H22ClNO4/c1-16(2,3)23-15(21)19-14(10-22-17(19,4)5)11-6-7-13(18)12(8-11)9-20/h6-9,14H,10H2,1-5H3/t14-/m1/s1
InChIKeyWVVMEVHIJFALNH-CQSZACIVSA-N
MW339.82 g/mol
LogP4.20
Rot. Bonds2

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

tert-butyl (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 138552339) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is tert-butyl (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID138552339
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Nametert-butyl (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccc(Cl)c(C=O)c2)COC1(C)C
InChIInChI=1S/C17H22ClNO4/c1-16(2,3)23-15(21)19-14(10-22-17(19,4)5)11-6-7-13(18)12(8-11)9-20/h6-9,14H,10H2,1-5H3/t14-/m1/s1
InChIKeyWVVMEVHIJFALNH-CQSZACIVSA-N
XLogP4.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 138552339) is tert-butyl (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](c2ccc(Cl)c(C=O)c2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WVVMEVHIJFALNH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-16(2,3)23-15(21)19-14(10-22-17(19,4)5)11-6-7-13(18)12(8-11)9-20/h6-9,14H,10H2,1-5H3/t14-/m1/s1.
What are the key properties of tert-butyl (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(4-chloro-3-formylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 138552339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).