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

C17H21ClN2O4 — CID 102423145

IUPACtert-butyl 6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(C1)OC(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C17H21ClN2O4/c1-16(2,3)24-15(22)20-8-4-7-17(10-20)12-9-11(18)5-6-13(12)19-14(21)23-17/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,21)
InChIKeyNJZZHBHNQODLIB-UHFFFAOYSA-N
MW352.82 g/mol
LogP4.13
Rot. Bonds

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

tert-butyl 6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate (PubChem CID 102423145) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is tert-butyl 6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate
PubChem CID102423145
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Nametert-butyl 6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(C1)OC(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C17H21ClN2O4/c1-16(2,3)24-15(22)20-8-4-7-17(10-20)12-9-11(18)5-6-13(12)19-14(21)23-17/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,21)
InChIKeyNJZZHBHNQODLIB-UHFFFAOYSA-N
XLogP4.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate
CID 118471906
tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate
CID 99872278
(3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid
CID 118469797
methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate
CID 140773002
[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155044997
tert-butyl 6-chloro-5-fluoro-3',3'-dimethyl-2-oxospiro[1H-3,1-benzoxazine-4,5'-piperidine]-1'-carboxylate
CID 169220685
tert-butyl 4-[[3-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-1-phenylpropan-2-yl]carbamoyl]benzoate
CID 155045206
tert-butyl 4-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)piperidine-1-carboxylate
CID 58793946
(4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 118472184
tert-butyl (3S)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 146631053
tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 70883065
tert-butyl 4-(5-chloro-2-methoxyphenyl)-4-methoxypiperidine-1-carboxylate
CID 58772528

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate (CID 102423145) is tert-butyl 6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCCC2(C1)OC(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of tert-butyl 6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate?
The InChIKey is NJZZHBHNQODLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-16(2,3)24-15(22)20-8-4-7-17(10-20)12-9-11(18)5-6-13(12)19-14(21)23-17/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate?
tert-butyl 6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate has a molecular weight of 352.82 g/mol, XLogP of 4.13, 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-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate is sourced from PubChem (CID 102423145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).