tert-butyl 9-formamido-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate

C20H27N3O5 — CID 144580421

IUPACtert-butyl 9-formamido-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate
SMILESCC(C)N1CC2(CN(C(=O)OC(C)(C)C)C2)Oc2c(NC=O)cccc2C1=O
InChIInChI=1S/C20H27N3O5/c1-13(2)23-11-20(9-22(10-20)18(26)28-19(3,4)5)27-16-14(17(23)25)7-6-8-15(16)21-12-24/h6-8,12-13H,9-11H2,1-5H3,(H,21,24)
InChIKeyURTHTWZSXBUWET-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl 9-formamido-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate

tert-butyl 9-formamido-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate (PubChem CID 144580421) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is tert-butyl 9-formamido-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-formamido-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate
PubChem CID144580421
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Nametert-butyl 9-formamido-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate
SMILESCC(C)N1CC2(CN(C(=O)OC(C)(C)C)C2)Oc2c(NC=O)cccc2C1=O
InChIInChI=1S/C20H27N3O5/c1-13(2)23-11-20(9-22(10-20)18(26)28-19(3,4)5)27-16-14(17(23)25)7-6-8-15(16)21-12-24/h6-8,12-13H,9-11H2,1-5H3,(H,21,24)
InChIKeyURTHTWZSXBUWET-UHFFFAOYSA-N
XLogP2.49
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 9-nitro-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate
CID 90041853
tert-butyl 7-formamido-2,3-dihydroindole-1-carboxylate
CID 168654459
tert-butyl 7-hydroxy-7-phenyl-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 134231147
tert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate
CID 168653123
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608488
tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate
CID 168650905
tert-butyl 3,5'-dioxospiro[isoindole-1,2'-oxolane]-2-carboxylate
CID 138971207
tert-butyl 4-(4-formamido-3-propan-2-yloxyphenyl)piperidine-1-carboxylate
CID 101043182
tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate
CID 99872278
tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate
CID 90063140
tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 155752054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-formamido-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl 9-formamido-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate (CID 144580421) is tert-butyl 9-formamido-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 9-formamido-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 9-formamido-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate is CC(C)N1CC2(CN(C(=O)OC(C)(C)C)C2)Oc2c(NC=O)cccc2C1=O.
What is the InChIKey of tert-butyl 9-formamido-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate?
The InChIKey is URTHTWZSXBUWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-13(2)23-11-20(9-22(10-20)18(26)28-19(3,4)5)27-16-14(17(23)25)7-6-8-15(16)21-12-24/h6-8,12-13H,9-11H2,1-5H3,(H,21,24).
What are the key properties of tert-butyl 9-formamido-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate?
tert-butyl 9-formamido-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-formamido-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 144580421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).