prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(3-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxylate

C19H33N3O3Si — CID 173325459

IUPACprop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(3-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](C(C)(C)C)C[C@]1(Cc1cncn1C)O[SiH](C)C
InChIInChI=1S/C19H33N3O3Si/c1-8-9-24-17(23)22-13-15(18(2,3)4)10-19(22,25-26(6)7)11-16-12-20-14-21(16)5/h8,12,14-15,26H,1,9-11,13H2,2-7H3/t15-,19+/m0/s1
InChIKeyNEPOTHVVSUFUQT-HNAYVOBHSA-N
MW379.58 g/mol
LogP3.35
Rot. Bonds6

About prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(3-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxylate

prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(3-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 173325459) has the molecular formula C19H33N3O3Si and a molecular weight of 379.58 g/mol. Its IUPAC name is prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(3-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(3-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID173325459
Molecular FormulaC19H33N3O3Si
Molecular Weight379.58 g/mol
Exact Mass379.23
IUPAC Nameprop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(3-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](C(C)(C)C)C[C@]1(Cc1cncn1C)O[SiH](C)C
InChIInChI=1S/C19H33N3O3Si/c1-8-9-24-17(23)22-13-15(18(2,3)4)10-19(22,25-26(6)7)11-16-12-20-14-21(16)5/h8,12,14-15,26H,1,9-11,13H2,2-7H3/t15-,19+/m0/s1
InChIKeyNEPOTHVVSUFUQT-HNAYVOBHSA-N
XLogP3.35
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.58
LogP ≤ 53.35
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-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(3-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxylate (CID 173325459) is prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(3-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(3-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(3-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](C(C)(C)C)C[C@]1(Cc1cncn1C)O[SiH](C)C.
What is the InChIKey of prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(3-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is NEPOTHVVSUFUQT-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H33N3O3Si/c1-8-9-24-17(23)22-13-15(18(2,3)4)10-19(22,25-26(6)7)11-16-12-20-14-21(16)5/h8,12,14-15,26H,1,9-11,13H2,2-7H3/t15-,19+/m0/s1.
What are the key properties of prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(3-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(3-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 379.58 g/mol, XLogP of 3.35, 6 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-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 173325459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).