prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(3-imidazol-1-ylpropyl)pyrrolidine-1-carboxylate

C20H35N3O3Si — CID 173325497

IUPACprop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(3-imidazol-1-ylpropyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](C(C)(C)C)C[C@@]1(CCCn1ccnc1)O[SiH](C)C
InChIInChI=1S/C20H35N3O3Si/c1-7-13-25-18(24)23-15-17(19(2,3)4)14-20(23,26-27(5)6)9-8-11-22-12-10-21-16-22/h7,10,12,16-17,27H,1,8-9,11,13-15H2,2-6H3/t17-,20+/m0/s1
InChIKeyPFNSFYIJAGIXMX-FXAWDEMLSA-N
MW393.60 g/mol
LogP4.05
Rot. Bonds8

About prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(3-imidazol-1-ylpropyl)pyrrolidine-1-carboxylate

prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(3-imidazol-1-ylpropyl)pyrrolidine-1-carboxylate (PubChem CID 173325497) has the molecular formula C20H35N3O3Si and a molecular weight of 393.60 g/mol. Its IUPAC name is prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(3-imidazol-1-ylpropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(3-imidazol-1-ylpropyl)pyrrolidine-1-carboxylate
PubChem CID173325497
Molecular FormulaC20H35N3O3Si
Molecular Weight393.60 g/mol
Exact Mass393.24
IUPAC Nameprop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(3-imidazol-1-ylpropyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](C(C)(C)C)C[C@@]1(CCCn1ccnc1)O[SiH](C)C
InChIInChI=1S/C20H35N3O3Si/c1-7-13-25-18(24)23-15-17(19(2,3)4)14-20(23,26-27(5)6)9-8-11-22-12-10-21-16-22/h7,10,12,16-17,27H,1,8-9,11,13-15H2,2-6H3/t17-,20+/m0/s1
InChIKeyPFNSFYIJAGIXMX-FXAWDEMLSA-N
XLogP4.05
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(3-imidazol-1-ylpropyl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(3-imidazol-1-ylpropyl)pyrrolidine-1-carboxylate (CID 173325497) is prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(3-imidazol-1-ylpropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(3-imidazol-1-ylpropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(3-imidazol-1-ylpropyl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](C(C)(C)C)C[C@@]1(CCCn1ccnc1)O[SiH](C)C.
What is the InChIKey of prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(3-imidazol-1-ylpropyl)pyrrolidine-1-carboxylate?
The InChIKey is PFNSFYIJAGIXMX-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H35N3O3Si/c1-7-13-25-18(24)23-15-17(19(2,3)4)14-20(23,26-27(5)6)9-8-11-22-12-10-21-16-22/h7,10,12,16-17,27H,1,8-9,11,13-15H2,2-6H3/t17-,20+/m0/s1.
What are the key properties of prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(3-imidazol-1-ylpropyl)pyrrolidine-1-carboxylate?
prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(3-imidazol-1-ylpropyl)pyrrolidine-1-carboxylate has a molecular weight of 393.60 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(3-imidazol-1-ylpropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 173325497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).