(3S)-3-(4-chlorophenyl)-4-nitro-1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]butan-1-one

C23H34ClNO4Si — CID 11328457

IUPAC(3S)-3-(4-chlorophenyl)-4-nitro-1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]butan-1-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O[Si](C)(C)C)(C(=O)C[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1)C2
InChIInChI=1S/C23H34ClNO4Si/c1-21(2)18-11-12-22(21,3)23(14-18,29-30(4,5)6)20(26)13-17(15-25(27)28)16-7-9-19(24)10-8-16/h7-10,17-18H,11-15H2,1-6H3/t17-,18-,22-,23+/m1/s1
InChIKeyQPGGCFLWJMEKMN-GGILJOMBSA-N
MW452.07 g/mol
LogP6.10
Rot. Bonds8

About (3S)-3-(4-chlorophenyl)-4-nitro-1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]butan-1-one

(3S)-3-(4-chlorophenyl)-4-nitro-1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]butan-1-one (PubChem CID 11328457) has the molecular formula C23H34ClNO4Si and a molecular weight of 452.07 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-4-nitro-1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-4-nitro-1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]butan-1-one
PubChem CID11328457
Molecular FormulaC23H34ClNO4Si
Molecular Weight452.07 g/mol
Exact Mass451.19
IUPAC Name(3S)-3-(4-chlorophenyl)-4-nitro-1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]butan-1-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O[Si](C)(C)C)(C(=O)C[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1)C2
InChIInChI=1S/C23H34ClNO4Si/c1-21(2)18-11-12-22(21,3)23(14-18,29-30(4,5)6)20(26)13-17(15-25(27)28)16-7-9-19(24)10-8-16/h7-10,17-18H,11-15H2,1-6H3/t17-,18-,22-,23+/m1/s1
InChIKeyQPGGCFLWJMEKMN-GGILJOMBSA-N
XLogP6.10
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.07
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-4-nitro-1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]butan-1-one?
The IUPAC name of (3S)-3-(4-chlorophenyl)-4-nitro-1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]butan-1-one (CID 11328457) is (3S)-3-(4-chlorophenyl)-4-nitro-1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]butan-1-one.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-4-nitro-1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]butan-1-one?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-4-nitro-1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]butan-1-one is CC1(C)[C@@H]2CC[C@@]1(C)[C@@](O[Si](C)(C)C)(C(=O)C[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1)C2.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-4-nitro-1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]butan-1-one?
The InChIKey is QPGGCFLWJMEKMN-GGILJOMBSA-N. The full InChI is InChI=1S/C23H34ClNO4Si/c1-21(2)18-11-12-22(21,3)23(14-18,29-30(4,5)6)20(26)13-17(15-25(27)28)16-7-9-19(24)10-8-16/h7-10,17-18H,11-15H2,1-6H3/t17-,18-,22-,23+/m1/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-4-nitro-1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]butan-1-one?
(3S)-3-(4-chlorophenyl)-4-nitro-1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]butan-1-one has a molecular weight of 452.07 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-4-nitro-1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]butan-1-one is sourced from PubChem (CID 11328457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).