tert-butyl 2-chloro-1',1'-difluorospiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-8-carboxylate

C14H16ClF2N3O3 — CID 118246424

IUPACtert-butyl 2-chloro-1',1'-difluorospiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-8-carboxylate
SMILESCC(C)(C)OC(=O)N1c2nc(Cl)ncc2OCC12CC(F)(F)C2
InChIInChI=1S/C14H16ClF2N3O3/c1-12(2,3)23-11(21)20-9-8(4-18-10(15)19-9)22-7-13(20)5-14(16,17)6-13/h4H,5-7H2,1-3H3
InChIKeyKKULZKRBTFAPRW-UHFFFAOYSA-N
MW347.75 g/mol
LogP3.43
Rot. Bonds

About tert-butyl 2-chloro-1',1'-difluorospiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-8-carboxylate

tert-butyl 2-chloro-1',1'-difluorospiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-8-carboxylate (PubChem CID 118246424) has the molecular formula C14H16ClF2N3O3 and a molecular weight of 347.75 g/mol. Its IUPAC name is tert-butyl 2-chloro-1',1'-difluorospiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-1',1'-difluorospiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-8-carboxylate
PubChem CID118246424
Molecular FormulaC14H16ClF2N3O3
Molecular Weight347.75 g/mol
Exact Mass347.08
IUPAC Nametert-butyl 2-chloro-1',1'-difluorospiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-8-carboxylate
SMILESCC(C)(C)OC(=O)N1c2nc(Cl)ncc2OCC12CC(F)(F)C2
InChIInChI=1S/C14H16ClF2N3O3/c1-12(2,3)23-11(21)20-9-8(4-18-10(15)19-9)22-7-13(20)5-14(16,17)6-13/h4H,5-7H2,1-3H3
InChIKeyKKULZKRBTFAPRW-UHFFFAOYSA-N
XLogP3.43
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-1',1'-difluorospiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-8-carboxylate?
The IUPAC name of tert-butyl 2-chloro-1',1'-difluorospiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-8-carboxylate (CID 118246424) is tert-butyl 2-chloro-1',1'-difluorospiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-8-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-1',1'-difluorospiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-8-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-1',1'-difluorospiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-8-carboxylate is CC(C)(C)OC(=O)N1c2nc(Cl)ncc2OCC12CC(F)(F)C2.
What is the InChIKey of tert-butyl 2-chloro-1',1'-difluorospiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-8-carboxylate?
The InChIKey is KKULZKRBTFAPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N3O3/c1-12(2,3)23-11(21)20-9-8(4-18-10(15)19-9)22-7-13(20)5-14(16,17)6-13/h4H,5-7H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-1',1'-difluorospiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-8-carboxylate?
tert-butyl 2-chloro-1',1'-difluorospiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-8-carboxylate has a molecular weight of 347.75 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-1',1'-difluorospiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]-8-carboxylate is sourced from PubChem (CID 118246424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).