[(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate

C21H24N2O6Si — CID 139094062

IUPAC[(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate
SMILESC[Si](C)(C)[C@@]1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CCC[C@H]1c1ccccc1
InChIInChI=1S/C21H24N2O6Si/c1-30(2,3)21(11-7-10-19(21)15-8-5-4-6-9-15)29-20(24)16-12-17(22(25)26)14-18(13-16)23(27)28/h4-6,8-9,12-14,19H,7,10-11H2,1-3H3/t19-,21-/m0/s1
InChIKeyFDGXAFXMQLODSA-FPOVZHCZSA-N
MW428.52 g/mol
LogP5.24
Rot. Bonds6

About [(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate

[(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate (PubChem CID 139094062) has the molecular formula C21H24N2O6Si and a molecular weight of 428.52 g/mol. Its IUPAC name is [(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate
PubChem CID139094062
Molecular FormulaC21H24N2O6Si
Molecular Weight428.52 g/mol
Exact Mass428.14
IUPAC Name[(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate
SMILESC[Si](C)(C)[C@@]1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CCC[C@H]1c1ccccc1
InChIInChI=1S/C21H24N2O6Si/c1-30(2,3)21(11-7-10-19(21)15-8-5-4-6-9-15)29-20(24)16-12-17(22(25)26)14-18(13-16)23(27)28/h4-6,8-9,12-14,19H,7,10-11H2,1-3H3/t19-,21-/m0/s1
InChIKeyFDGXAFXMQLODSA-FPOVZHCZSA-N
XLogP5.24
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
CID 22215287
[(1R)-1-[(1R,2S,3R)-2-(cyclohexanecarbonyl)-3-phenylcyclopropyl]ethyl] 3,5-dinitrobenzoate
CID 139093019
[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate
CID 87322842
[(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
CID 101087693
[(3R,4S)-3-ethynyl-4-methyl-2-oxo-4-(2-phenylmethoxyethyl)oxolan-3-yl] 3,5-dinitrobenzoate
CID 102521061
(2-hydroxybenzoyl) 3,5-dinitrobenzoate
CID 88841361
methyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate
CID 169384704
1-methyl-2-phenylcyclopentan-1-ol
CID 102035822
ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate
CID 51337947
methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate
CID 42929266
[(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate
CID 10991812
[(1S)-1-[(2R)-2-(2-fluorophenyl)oxiran-2-yl]ethyl] 3,5-dinitrobenzoate
CID 86749722

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate (CID 139094062) is [(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate is C[Si](C)(C)[C@@]1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CCC[C@H]1c1ccccc1.
What is the InChIKey of [(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate?
The InChIKey is FDGXAFXMQLODSA-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H24N2O6Si/c1-30(2,3)21(11-7-10-19(21)15-8-5-4-6-9-15)29-20(24)16-12-17(22(25)26)14-18(13-16)23(27)28/h4-6,8-9,12-14,19H,7,10-11H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of [(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate?
[(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate has a molecular weight of 428.52 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 139094062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).