tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate

C18H23ClN2O3 — CID 169137990

IUPACtert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
SMILES[H]/N=C/C1OC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C18H23ClN2O3/c1-17(2,3)24-16(22)21-8-6-18(7-9-21)14-10-12(19)4-5-13(14)15(11-20)23-18/h4-5,10-11,15,20H,6-9H2,1-3H3/b20-11+
InChIKeyCHDBBEIDLDBDMV-RGVLZGJSSA-N
MW350.85 g/mol
LogP4.29
Rot. Bonds1

About tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate

tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate (PubChem CID 169137990) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
PubChem CID169137990
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Nametert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
SMILES[H]/N=C/C1OC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C18H23ClN2O3/c1-17(2,3)24-16(22)21-8-6-18(7-9-21)14-10-12(19)4-5-13(14)15(11-20)23-18/h4-5,10-11,15,20H,6-9H2,1-3H3/b20-11+
InChIKeyCHDBBEIDLDBDMV-RGVLZGJSSA-N
XLogP4.29
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(5-chloro-2-methoxyphenyl)-4-methoxypiperidine-1-carboxylate
CID 58772528
tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 58026194
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
tert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate
CID 154978119
tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882874
tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
CID 139526076
tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 21268335
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 7-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
CID 58137248
tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate (CID 169137990) is tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate is [H]/N=C/C1OC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate?
The InChIKey is CHDBBEIDLDBDMV-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c1-17(2,3)24-16(22)21-8-6-18(7-9-21)14-10-12(19)4-5-13(14)15(11-20)23-18/h4-5,10-11,15,20H,6-9H2,1-3H3/b20-11+.
What are the key properties of tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate?
tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate has a molecular weight of 350.85 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 169137990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).