tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate

C21H20N2O5 — CID 102292363

IUPACtert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@]2(c3ccccc31)[C@H](c1ccccc1)[C@H]2[N+](=O)[O-]
InChIInChI=1S/C21H20N2O5/c1-20(2,3)28-19(25)22-15-12-8-7-11-14(15)21(18(22)24)16(17(21)23(26)27)13-9-5-4-6-10-13/h4-12,16-17H,1-3H3/t16-,17-,21-/m1/s1
InChIKeyWKOFGIIIWVRTKE-CBGDNZLLSA-N
MW380.40 g/mol
LogP3.65
Rot. Bonds2

About tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate

tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate (PubChem CID 102292363) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
PubChem CID102292363
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Nametert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@]2(c3ccccc31)[C@H](c1ccccc1)[C@H]2[N+](=O)[O-]
InChIInChI=1S/C21H20N2O5/c1-20(2,3)28-19(25)22-15-12-8-7-11-14(15)21(18(22)24)16(17(21)23(26)27)13-9-5-4-6-10-13/h4-12,16-17H,1-3H3/t16-,17-,21-/m1/s1
InChIKeyWKOFGIIIWVRTKE-CBGDNZLLSA-N
XLogP3.65
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.65
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

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
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 (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
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 (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102125474
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-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236029
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 (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate (CID 102292363) is tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@]2(c3ccccc31)[C@H](c1ccccc1)[C@H]2[N+](=O)[O-].
What is the InChIKey of tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The InChIKey is WKOFGIIIWVRTKE-CBGDNZLLSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-20(2,3)28-19(25)22-15-12-8-7-11-14(15)21(18(22)24)16(17(21)23(26)27)13-9-5-4-6-10-13/h4-12,16-17H,1-3H3/t16-,17-,21-/m1/s1.
What are the key properties of tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate?
tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate is sourced from PubChem (CID 102292363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).