tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate

C25H28N2O6 — CID 71659953

IUPACtert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
SMILESC[C@@H]1C[C@@H](O)[C@@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@@H](c2ccccc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C25H28N2O6/c1-15-14-19(28)25(20(21(15)27(31)32)16-10-6-5-7-11-16)17-12-8-9-13-18(17)26(22(25)29)23(30)33-24(2,3)4/h5-13,15,19-21,28H,14H2,1-4H3/t15-,19-,20+,21-,25-/m1/s1
InChIKeyLXSHZPSUOWBRCT-GDWURWJBSA-N
MW452.51 g/mol
LogP4.04
Rot. Bonds2

About tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate

tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate (PubChem CID 71659953) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
PubChem CID71659953
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Nametert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
SMILESC[C@@H]1C[C@@H](O)[C@@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@@H](c2ccccc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C25H28N2O6/c1-15-14-19(28)25(20(21(15)27(31)32)16-10-6-5-7-11-16)17-12-8-9-13-18(17)26(22(25)29)23(30)33-24(2,3)4/h5-13,15,19-21,28H,14H2,1-4H3/t15-,19-,20+,21-,25-/m1/s1
InChIKeyLXSHZPSUOWBRCT-GDWURWJBSA-N
XLogP4.04
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
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 (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659156
tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659677
tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 102292363
tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 102225503
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate
CID 122380076
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (3R)-3-(2-methylprop-1-enyl)-2-oxo-3-phenylindole-1-carboxylate
CID 132549126
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428
tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102125474
tert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate
CID 122386902
1-O'-tert-butyl 7-O-ethyl (5S,6R,7R)-2',3-dioxo-5-phenylspiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,3'-indole]-1',7-dicarboxylate
CID 102431276

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate?
The IUPAC name of tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate (CID 71659953) is tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate is C[C@@H]1C[C@@H](O)[C@@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@@H](c2ccccc2)[C@@H]1[N+](=O)[O-].
What is the InChIKey of tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate?
The InChIKey is LXSHZPSUOWBRCT-GDWURWJBSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-15-14-19(28)25(20(21(15)27(31)32)16-10-6-5-7-11-16)17-12-8-9-13-18(17)26(22(25)29)23(30)33-24(2,3)4/h5-13,15,19-21,28H,14H2,1-4H3/t15-,19-,20+,21-,25-/m1/s1.
What are the key properties of tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate?
tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate is sourced from PubChem (CID 71659953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).