tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C17H22ClN5O3 — CID 175020070

IUPACtert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(Cl)c(-c3nn[nH]n3)c2)COC1(C)C
InChIInChI=1S/C17H22ClN5O3/c1-16(2,3)26-15(24)23-13(9-25-17(23,4)5)10-6-7-12(18)11(8-10)14-19-21-22-20-14/h6-8,13H,9H2,1-5H3,(H,19,20,21,22)
InChIKeyXXCBKGDGPRFKNL-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.56
Rot. Bonds2

About tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 175020070) has the molecular formula C17H22ClN5O3 and a molecular weight of 379.85 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID175020070
Molecular FormulaC17H22ClN5O3
Molecular Weight379.85 g/mol
Exact Mass379.14
IUPAC Nametert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(Cl)c(-c3nn[nH]n3)c2)COC1(C)C
InChIInChI=1S/C17H22ClN5O3/c1-16(2,3)26-15(24)23-13(9-25-17(23,4)5)10-6-7-12(18)11(8-10)14-19-21-22-20-14/h6-8,13H,9H2,1-5H3,(H,19,20,21,22)
InChIKeyXXCBKGDGPRFKNL-UHFFFAOYSA-N
XLogP3.56
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 175020070) is tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(c2ccc(Cl)c(-c3nn[nH]n3)c2)COC1(C)C.
What is the InChIKey of tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XXCBKGDGPRFKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3/c1-16(2,3)26-15(24)23-13(9-25-17(23,4)5)10-6-7-12(18)11(8-10)14-19-21-22-20-14/h6-8,13H,9H2,1-5H3,(H,19,20,21,22).
What are the key properties of tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 379.85 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 175020070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).