tert-butyl 6-carbonochloridimidoylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate

C16H19ClN2O3 — CID 142532270

IUPACtert-butyl 6-carbonochloridimidoylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
SMILES[H]/N=C(\Cl)c1ccc2c(c1)COC21CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H19ClN2O3/c1-15(2,3)22-14(20)19-8-16(9-19)12-5-4-10(13(17)18)6-11(12)7-21-16/h4-6,18H,7-9H2,1-3H3/b18-13-
InChIKeyWHGJTJUZWUVXBJ-AQTBWJFISA-N
MW322.79 g/mol
LogP3.23
Rot. Bonds1

About tert-butyl 6-carbonochloridimidoylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate

tert-butyl 6-carbonochloridimidoylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate (PubChem CID 142532270) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is tert-butyl 6-carbonochloridimidoylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-carbonochloridimidoylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
PubChem CID142532270
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Nametert-butyl 6-carbonochloridimidoylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
SMILES[H]/N=C(\Cl)c1ccc2c(c1)COC21CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H19ClN2O3/c1-15(2,3)22-14(20)19-8-16(9-19)12-5-4-10(13(17)18)6-11(12)7-21-16/h4-6,18H,7-9H2,1-3H3/b18-13-
InChIKeyWHGJTJUZWUVXBJ-AQTBWJFISA-N
XLogP3.23
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.23
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 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
CID 118252743
tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
CID 66555342
tert-butyl 6-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
CID 161040163
tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
CID 118198881
tert-butyl 2-(hydroxyiminomethyl)spiro[7H-furo[3,4-b]pyridine-5,3'-azetidine]-1'-carboxylate
CID 137231142
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-carboxylate
CID 69000949
tert-butyl 8-oxo-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 99114871
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-carbonochloridimidoylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-carbonochloridimidoylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate (CID 142532270) is tert-butyl 6-carbonochloridimidoylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-carbonochloridimidoylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-carbonochloridimidoylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate is [H]/N=C(\Cl)c1ccc2c(c1)COC21CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-carbonochloridimidoylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?
The InChIKey is WHGJTJUZWUVXBJ-AQTBWJFISA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-15(2,3)22-14(20)19-8-16(9-19)12-5-4-10(13(17)18)6-11(12)7-21-16/h4-6,18H,7-9H2,1-3H3/b18-13-.
What are the key properties of tert-butyl 6-carbonochloridimidoylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?
tert-butyl 6-carbonochloridimidoylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate has a molecular weight of 322.79 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-carbonochloridimidoylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 142532270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).