tert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate

C19H24ClFN2O4 — CID 169220685

IUPACtert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate
SMILESCC1(C)CN(C(=O)OC(C)(C)C)CC2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C19H24ClFN2O4/c1-17(2,3)27-16(25)23-9-18(4,5)8-19(10-23)13-12(22-15(24)26-19)7-6-11(20)14(13)21/h6-7H,8-10H2,1-5H3,(H,22,24)
InChIKeyOAVQENYYIHHUJO-UHFFFAOYSA-N
MW398.86 g/mol
LogP4.90
Rot. Bonds

About tert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate

tert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate (PubChem CID 169220685) has the molecular formula C19H24ClFN2O4 and a molecular weight of 398.86 g/mol. Its IUPAC name is tert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate
PubChem CID169220685
Molecular FormulaC19H24ClFN2O4
Molecular Weight398.86 g/mol
Exact Mass398.14
IUPAC Nametert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate
SMILESCC1(C)CN(C(=O)OC(C)(C)C)CC2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C19H24ClFN2O4/c1-17(2,3)27-16(25)23-9-18(4,5)8-19(10-23)13-12(22-15(24)26-19)7-6-11(20)14(13)21/h6-7H,8-10H2,1-5H3,(H,22,24)
InChIKeyOAVQENYYIHHUJO-UHFFFAOYSA-N
XLogP4.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.86
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate
CID 102423145
tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate
CID 118472270
(E)-2-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-3-ethoxyprop-2-enenitrile
CID 163370683
tert-butyl 8-oxo-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 99114871
tert-butyl 3-(4-fluorophenoxy)-3-methylazetidine-1-carboxylate
CID 162385912
tert-butyl 6-(4-chloro-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 142586786
tert-butyl 7-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
CID 58137248
tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate
CID 157132239
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700
(4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 169109241
ditert-butyl 4,4,6,6-tetramethyldiazepane-1,2-dicarboxylate
CID 143288061

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate (CID 169220685) is tert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate is CC1(C)CN(C(=O)OC(C)(C)C)CC2(C1)OC(=O)Nc1ccc(Cl)c(F)c12.
What is the InChIKey of tert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate?
The InChIKey is OAVQENYYIHHUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN2O4/c1-17(2,3)27-16(25)23-9-18(4,5)8-19(10-23)13-12(22-15(24)26-19)7-6-11(20)14(13)21/h6-7H,8-10H2,1-5H3,(H,22,24).
What are the key properties of tert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate?
tert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate has a molecular weight of 398.86 g/mol, XLogP of 4.90, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate is sourced from PubChem (CID 169220685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).