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

C19H25N3O6 — CID 90041853

IUPACtert-butyl 9-nitro-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(cccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C19H25N3O6/c1-12(2)21-11-19(9-20(10-19)17(24)28-18(3,4)5)27-15-13(16(21)23)7-6-8-14(15)22(25)26/h6-8,12H,9-11H2,1-5H3
InChIKeyDRIYSCABBOKNBK-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.83
Rot. Bonds2

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

tert-butyl 9-nitro-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate (PubChem CID 90041853) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is tert-butyl 9-nitro-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-nitro-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate
PubChem CID90041853
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Nametert-butyl 9-nitro-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(cccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C19H25N3O6/c1-12(2)21-11-19(9-20(10-19)17(24)28-18(3,4)5)27-15-13(16(21)23)7-6-8-14(15)22(25)26/h6-8,12H,9-11H2,1-5H3
InChIKeyDRIYSCABBOKNBK-UHFFFAOYSA-N
XLogP2.83
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 9-formamido-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate
CID 144580421
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate
CID 144580325
tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate
CID 67051720
tert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate
CID 170729636
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 121314608
tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 125451783
tert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate
CID 66337936
tert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122648732
tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394499
tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246167

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-nitro-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl 9-nitro-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate (CID 90041853) is tert-butyl 9-nitro-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 9-nitro-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 9-nitro-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(cccc2[N+](=O)[O-])C1=O.
What is the InChIKey of tert-butyl 9-nitro-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate?
The InChIKey is DRIYSCABBOKNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-12(2)21-11-19(9-20(10-19)17(24)28-18(3,4)5)27-15-13(16(21)23)7-6-8-14(15)22(25)26/h6-8,12H,9-11H2,1-5H3.
What are the key properties of tert-butyl 9-nitro-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate?
tert-butyl 9-nitro-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-nitro-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 90041853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).