[(S)-[(2S)-5-oxo-1-(trimethylsilylmethyl)pyrrolidin-2-yl]-phenanthren-9-ylmethyl] acetate

C25H29NO3Si — CID 10788229

IUPAC[(S)-[(2S)-5-oxo-1-(trimethylsilylmethyl)pyrrolidin-2-yl]-phenanthren-9-ylmethyl] acetate
SMILESCC(=O)O[C@@H](c1cc2ccccc2c2ccccc12)[C@@H]1CCC(=O)N1C[Si](C)(C)C
InChIInChI=1S/C25H29NO3Si/c1-17(27)29-25(23-13-14-24(28)26(23)16-30(2,3)4)22-15-18-9-5-6-10-19(18)20-11-7-8-12-21(20)22/h5-12,15,23,25H,13-14,16H2,1-4H3/t23-,25-/m0/s1
InChIKeyPANJNWUUXAFJRM-ZCYQVOJMSA-N
MW419.60 g/mol
LogP5.47
Rot. Bonds5

About [(S)-[(2S)-5-oxo-1-(trimethylsilylmethyl)pyrrolidin-2-yl]-phenanthren-9-ylmethyl] acetate

[(S)-[(2S)-5-oxo-1-(trimethylsilylmethyl)pyrrolidin-2-yl]-phenanthren-9-ylmethyl] acetate (PubChem CID 10788229) has the molecular formula C25H29NO3Si and a molecular weight of 419.60 g/mol. Its IUPAC name is [(S)-[(2S)-5-oxo-1-(trimethylsilylmethyl)pyrrolidin-2-yl]-phenanthren-9-ylmethyl] acetate.

Molecular Properties

Compound Name[(S)-[(2S)-5-oxo-1-(trimethylsilylmethyl)pyrrolidin-2-yl]-phenanthren-9-ylmethyl] acetate
PubChem CID10788229
Molecular FormulaC25H29NO3Si
Molecular Weight419.60 g/mol
Exact Mass419.19
IUPAC Name[(S)-[(2S)-5-oxo-1-(trimethylsilylmethyl)pyrrolidin-2-yl]-phenanthren-9-ylmethyl] acetate
SMILESCC(=O)O[C@@H](c1cc2ccccc2c2ccccc12)[C@@H]1CCC(=O)N1C[Si](C)(C)C
InChIInChI=1S/C25H29NO3Si/c1-17(27)29-25(23-13-14-24(28)26(23)16-30(2,3)4)22-15-18-9-5-6-10-19(18)20-11-7-8-12-21(20)22/h5-12,15,23,25H,13-14,16H2,1-4H3/t23-,25-/m0/s1
InChIKeyPANJNWUUXAFJRM-ZCYQVOJMSA-N
XLogP5.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.60
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(S)-[(2S)-5-oxo-1-(trimethylsilylmethyl)pyrrolidin-2-yl]-phenanthren-9-ylmethyl] acetate?
The IUPAC name of [(S)-[(2S)-5-oxo-1-(trimethylsilylmethyl)pyrrolidin-2-yl]-phenanthren-9-ylmethyl] acetate (CID 10788229) is [(S)-[(2S)-5-oxo-1-(trimethylsilylmethyl)pyrrolidin-2-yl]-phenanthren-9-ylmethyl] acetate.
What is the SMILES notation for [(S)-[(2S)-5-oxo-1-(trimethylsilylmethyl)pyrrolidin-2-yl]-phenanthren-9-ylmethyl] acetate?
The canonical SMILES for [(S)-[(2S)-5-oxo-1-(trimethylsilylmethyl)pyrrolidin-2-yl]-phenanthren-9-ylmethyl] acetate is CC(=O)O[C@@H](c1cc2ccccc2c2ccccc12)[C@@H]1CCC(=O)N1C[Si](C)(C)C.
What is the InChIKey of [(S)-[(2S)-5-oxo-1-(trimethylsilylmethyl)pyrrolidin-2-yl]-phenanthren-9-ylmethyl] acetate?
The InChIKey is PANJNWUUXAFJRM-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H29NO3Si/c1-17(27)29-25(23-13-14-24(28)26(23)16-30(2,3)4)22-15-18-9-5-6-10-19(18)20-11-7-8-12-21(20)22/h5-12,15,23,25H,13-14,16H2,1-4H3/t23-,25-/m0/s1.
What are the key properties of [(S)-[(2S)-5-oxo-1-(trimethylsilylmethyl)pyrrolidin-2-yl]-phenanthren-9-ylmethyl] acetate?
[(S)-[(2S)-5-oxo-1-(trimethylsilylmethyl)pyrrolidin-2-yl]-phenanthren-9-ylmethyl] acetate has a molecular weight of 419.60 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2S)-5-oxo-1-(trimethylsilylmethyl)pyrrolidin-2-yl]-phenanthren-9-ylmethyl] acetate is sourced from PubChem (CID 10788229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).