tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate

C16H18N2O5 — CID 118186268

IUPACtert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2(CCC2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H18N2O5/c1-15(2,3)23-14(20)17-12-6-5-10(18(21)22)9-11(12)16(13(17)19)7-4-8-16/h5-6,9H,4,7-8H2,1-3H3
InChIKeyBLTVUTXAPZJMBD-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.30
Rot. Bonds1

About tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate

tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate (PubChem CID 118186268) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate
PubChem CID118186268
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Nametert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2(CCC2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H18N2O5/c1-15(2,3)23-14(20)17-12-6-5-10(18(21)22)9-11(12)16(13(17)19)7-4-8-16/h5-6,9H,4,7-8H2,1-3H3
InChIKeyBLTVUTXAPZJMBD-UHFFFAOYSA-N
XLogP3.30
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1'-ethyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-one
CID 58812021
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CID 11779075
tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate
CID 57470253
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428
tert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 123491588
1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one
CID 122459681
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
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tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 110630451
tert-butyl (3R,3'R,5'R)-4',4'-dicyano-1'-hydroxy-3'-(3-nitrophenyl)-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
CID 155932296
tert-butyl (1S,4S)-5-(2-formyl-4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652633
tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate
CID 122397372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate?
The IUPAC name of tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate (CID 118186268) is tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate.
What is the SMILES notation for tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate?
The canonical SMILES for tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate is CC(C)(C)OC(=O)N1C(=O)C2(CCC2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate?
The InChIKey is BLTVUTXAPZJMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-15(2,3)23-14(20)17-12-6-5-10(18(21)22)9-11(12)16(13(17)19)7-4-8-16/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate?
tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate is sourced from PubChem (CID 118186268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).