tert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate

C17H23ClN2O2 — CID 170250485

IUPACtert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC12CCCNc1ccc(Cl)cc12
InChIInChI=1S/C17H23ClN2O2/c1-16(2,3)22-15(21)20-10-8-17(20)7-4-9-19-14-6-5-12(18)11-13(14)17/h5-6,11,19H,4,7-10H2,1-3H3
InChIKeyZNHSCARXBCTLFL-UHFFFAOYSA-N
MW322.84 g/mol
LogP4.38
Rot. Bonds

About tert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate

tert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate (PubChem CID 170250485) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is tert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate
PubChem CID170250485
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Nametert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC12CCCNc1ccc(Cl)cc12
InChIInChI=1S/C17H23ClN2O2/c1-16(2,3)22-15(21)20-10-8-17(20)7-4-9-19-14-6-5-12(18)11-13(14)17/h5-6,11,19H,4,7-10H2,1-3H3
InChIKeyZNHSCARXBCTLFL-UHFFFAOYSA-N
XLogP4.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 7-chloro-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate
CID 170250616
tert-butyl 12-oxo-1,11-diazaspiro[5.6]dodecane-1-carboxylate
CID 139383963
tert-butyl 6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate
CID 102423145
tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate
CID 67979785
tert-butyl (5R)-6-oxo-7-[(1R)-1-phenylethyl]-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 73013452
tert-butyl spiro[1,2-dihydroindole-3,3'-piperidine]-1'-carboxylate;ethane
CID 91303115
tert-butyl 4-(5-chloro-2-methoxyphenyl)-4-methoxypiperidine-1-carboxylate
CID 58772528
tert-butyl 4-oxo-6,9-diazaspiro[4.5]decane-6-carboxylate
CID 141188760
tert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 133062628
tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 172654272
tert-butyl (5R)-10-benzyl-11-oxo-1,10-diazaspiro[4.6]undecane-1-carboxylate
CID 102146444
methyl (3S)-5-chlorospiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-carboxylate
CID 90464018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate (CID 170250485) is tert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC12CCCNc1ccc(Cl)cc12.
What is the InChIKey of tert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate?
The InChIKey is ZNHSCARXBCTLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-16(2,3)22-15(21)20-10-8-17(20)7-4-9-19-14-6-5-12(18)11-13(14)17/h5-6,11,19H,4,7-10H2,1-3H3.
What are the key properties of tert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate?
tert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate has a molecular weight of 322.84 g/mol, XLogP of 4.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate is sourced from PubChem (CID 170250485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).