tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate

C17H21NO4 — CID 99872278

IUPACtert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@]2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C17H21NO4/c1-16(2,3)22-15(20)18-10-6-9-17(11-18)13-8-5-4-7-12(13)14(19)21-17/h4-5,7-8H,6,9-11H2,1-3H3/t17-/m1/s1
InChIKeyCVENLJFIURFDBY-QGZVFWFLSA-N
MW303.36 g/mol
LogP3.08
Rot. Bonds

About tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate

tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate (PubChem CID 99872278) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate
PubChem CID99872278
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nametert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@]2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C17H21NO4/c1-16(2,3)22-15(20)18-10-6-9-17(11-18)13-8-5-4-7-12(13)14(19)21-17/h4-5,7-8H,6,9-11H2,1-3H3/t17-/m1/s1
InChIKeyCVENLJFIURFDBY-QGZVFWFLSA-N
XLogP3.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxamide
CID 90618714
(3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 99882992
tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate
CID 11620469
tert-butyl 6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate
CID 102423145
tert-butyl spiro[1,2-dihydroindole-3,3'-piperidine]-1'-carboxylate;ethane
CID 91303115
1'-[4-(4-fluorophenyl)benzoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 121142434
1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618497
1'-(pyridine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618442
1'-[2-(4-chlorophenoxy)acetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618501
1'-(cyclohex-3-ene-1-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618525
tert-butyl 7-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
CID 58137248
tert-butyl 3-hydroxy-3-(2-methoxyphenyl)piperidine-1-carboxylate
CID 139491021

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate (CID 99872278) is tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC[C@]2(C1)OC(=O)c1ccccc12.
What is the InChIKey of tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate?
The InChIKey is CVENLJFIURFDBY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21NO4/c1-16(2,3)22-15(20)18-10-6-9-17(11-18)13-8-5-4-7-12(13)14(19)21-17/h4-5,7-8H,6,9-11H2,1-3H3/t17-/m1/s1.
What are the key properties of tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate?
tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate is sourced from PubChem (CID 99872278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).