tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate

C18H22N2O6 — CID 125451783

IUPACtert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]2(CC(=O)c3cc([N+](=O)[O-])ccc3O2)C1
InChIInChI=1S/C18H22N2O6/c1-17(2,3)26-16(22)19-8-4-7-18(11-19)10-14(21)13-9-12(20(23)24)5-6-15(13)25-18/h5-6,9H,4,7-8,10-11H2,1-3H3/t18-/m1/s1
InChIKeyDSPBPZCPWOBHFN-GOSISDBHSA-N
MW362.38 g/mol
LogP3.33
Rot. Bonds1

About tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate

tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate (PubChem CID 125451783) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
PubChem CID125451783
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Nametert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]2(CC(=O)c3cc([N+](=O)[O-])ccc3O2)C1
InChIInChI=1S/C18H22N2O6/c1-17(2,3)26-16(22)19-8-4-7-18(11-19)10-14(21)13-9-12(20(23)24)5-6-15(13)25-18/h5-6,9H,4,7-8,10-11H2,1-3H3/t18-/m1/s1
InChIKeyDSPBPZCPWOBHFN-GOSISDBHSA-N
XLogP3.33
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.33
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 (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451955
tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 58423785
tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 67071399
3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221189
tert-butyl (2R)-7-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451881
tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 87258264
tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 123661027
tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 146175359
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid
CID 123756935
tert-butyl 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate
CID 129284014
methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
CID 77221156

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate (CID 125451783) is tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@]2(CC(=O)c3cc([N+](=O)[O-])ccc3O2)C1.
What is the InChIKey of tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate?
The InChIKey is DSPBPZCPWOBHFN-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-17(2,3)26-16(22)19-8-4-7-18(11-19)10-14(21)13-9-12(20(23)24)5-6-15(13)25-18/h5-6,9H,4,7-8,10-11H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate?
tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate is sourced from PubChem (CID 125451783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).