tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C19H26N2O4 — CID 87287898

IUPACtert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCc2ccc(N=C=O)cc2)COC1(C)C
InChIInChI=1S/C19H26N2O4/c1-18(2,3)25-17(23)21-16(12-24-19(21,4)5)11-8-14-6-9-15(10-7-14)20-13-22/h6-7,9-10,16H,8,11-12H2,1-5H3
InChIKeyXNTSIROZFSJZPW-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 87287898) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID87287898
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nametert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCc2ccc(N=C=O)cc2)COC1(C)C
InChIInChI=1S/C19H26N2O4/c1-18(2,3)25-17(23)21-16(12-24-19(21,4)5)11-8-14-6-9-15(10-7-14)20-13-22/h6-7,9-10,16H,8,11-12H2,1-5H3
InChIKeyXNTSIROZFSJZPW-UHFFFAOYSA-N
XLogP3.96
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 87287898) is tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(CCc2ccc(N=C=O)cc2)COC1(C)C.
What is the InChIKey of tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XNTSIROZFSJZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-18(2,3)25-17(23)21-16(12-24-19(21,4)5)11-8-14-6-9-15(10-7-14)20-13-22/h6-7,9-10,16H,8,11-12H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 87287898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).