[(3S,4R)-3-[dimethyl(phenyl)silyl]-7-oxo-7-pyrrolidin-1-ylhept-1-en-4-yl] acetate

C21H31NO3Si — CID 10992363

IUPAC[(3S,4R)-3-[dimethyl(phenyl)silyl]-7-oxo-7-pyrrolidin-1-ylhept-1-en-4-yl] acetate
SMILESC=C[C@@H]([C@@H](CCC(=O)N1CCCC1)OC(C)=O)[Si](C)(C)c1ccccc1
InChIInChI=1S/C21H31NO3Si/c1-5-20(26(3,4)18-11-7-6-8-12-18)19(25-17(2)23)13-14-21(24)22-15-9-10-16-22/h5-8,11-12,19-20H,1,9-10,13-16H2,2-4H3/t19-,20+/m1/s1
InChIKeyPGOTUBOLWVYAMK-UXHICEINSA-N
MW373.57 g/mol
LogP3.49
Rot. Bonds8

About [(3S,4R)-3-[dimethyl(phenyl)silyl]-7-oxo-7-pyrrolidin-1-ylhept-1-en-4-yl] acetate

[(3S,4R)-3-[dimethyl(phenyl)silyl]-7-oxo-7-pyrrolidin-1-ylhept-1-en-4-yl] acetate (PubChem CID 10992363) has the molecular formula C21H31NO3Si and a molecular weight of 373.57 g/mol. Its IUPAC name is [(3S,4R)-3-[dimethyl(phenyl)silyl]-7-oxo-7-pyrrolidin-1-ylhept-1-en-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-3-[dimethyl(phenyl)silyl]-7-oxo-7-pyrrolidin-1-ylhept-1-en-4-yl] acetate
PubChem CID10992363
Molecular FormulaC21H31NO3Si
Molecular Weight373.57 g/mol
Exact Mass373.21
IUPAC Name[(3S,4R)-3-[dimethyl(phenyl)silyl]-7-oxo-7-pyrrolidin-1-ylhept-1-en-4-yl] acetate
SMILESC=C[C@@H]([C@@H](CCC(=O)N1CCCC1)OC(C)=O)[Si](C)(C)c1ccccc1
InChIInChI=1S/C21H31NO3Si/c1-5-20(26(3,4)18-11-7-6-8-12-18)19(25-17(2)23)13-14-21(24)22-15-9-10-16-22/h5-8,11-12,19-20H,1,9-10,13-16H2,2-4H3/t19-,20+/m1/s1
InChIKeyPGOTUBOLWVYAMK-UXHICEINSA-N
XLogP3.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one
CID 10863293
4-[Tert-butyl(diphenyl)silyl]oxy-1-pyrrolidin-1-yloct-7-en-1-one
CID 85293305
3-[(3R)-3-[dimethyl(phenyl)silyl]heptanoyl]-1,3-oxazolidin-2-one
CID 101864905

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[dimethyl(phenyl)silyl]-7-oxo-7-pyrrolidin-1-ylhept-1-en-4-yl] acetate?
The IUPAC name of [(3S,4R)-3-[dimethyl(phenyl)silyl]-7-oxo-7-pyrrolidin-1-ylhept-1-en-4-yl] acetate (CID 10992363) is [(3S,4R)-3-[dimethyl(phenyl)silyl]-7-oxo-7-pyrrolidin-1-ylhept-1-en-4-yl] acetate.
What is the SMILES notation for [(3S,4R)-3-[dimethyl(phenyl)silyl]-7-oxo-7-pyrrolidin-1-ylhept-1-en-4-yl] acetate?
The canonical SMILES for [(3S,4R)-3-[dimethyl(phenyl)silyl]-7-oxo-7-pyrrolidin-1-ylhept-1-en-4-yl] acetate is C=C[C@@H]([C@@H](CCC(=O)N1CCCC1)OC(C)=O)[Si](C)(C)c1ccccc1.
What is the InChIKey of [(3S,4R)-3-[dimethyl(phenyl)silyl]-7-oxo-7-pyrrolidin-1-ylhept-1-en-4-yl] acetate?
The InChIKey is PGOTUBOLWVYAMK-UXHICEINSA-N. The full InChI is InChI=1S/C21H31NO3Si/c1-5-20(26(3,4)18-11-7-6-8-12-18)19(25-17(2)23)13-14-21(24)22-15-9-10-16-22/h5-8,11-12,19-20H,1,9-10,13-16H2,2-4H3/t19-,20+/m1/s1.
What are the key properties of [(3S,4R)-3-[dimethyl(phenyl)silyl]-7-oxo-7-pyrrolidin-1-ylhept-1-en-4-yl] acetate?
[(3S,4R)-3-[dimethyl(phenyl)silyl]-7-oxo-7-pyrrolidin-1-ylhept-1-en-4-yl] acetate has a molecular weight of 373.57 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-[dimethyl(phenyl)silyl]-7-oxo-7-pyrrolidin-1-ylhept-1-en-4-yl] acetate is sourced from PubChem (CID 10992363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).