prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate

C21H33NO4Si — CID 57167756

IUPACprop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C21H33NO4Si/c1-7-12-25-20(24)22-14-18(26-27(5,6)21(2,3)4)13-19(22)17-10-8-16(15-23)9-11-17/h7-11,18-19,23H,1,12-15H2,2-6H3/t18-,19-/m1/s1
InChIKeyQGVQSFJDDXNXML-RTBURBONSA-N
MW391.58 g/mol
LogP4.64
Rot. Bonds6

About prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate

prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 57167756) has the molecular formula C21H33NO4Si and a molecular weight of 391.58 g/mol. Its IUPAC name is prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID57167756
Molecular FormulaC21H33NO4Si
Molecular Weight391.58 g/mol
Exact Mass391.22
IUPAC Nameprop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C21H33NO4Si/c1-7-12-25-20(24)22-14-18(26-27(5,6)21(2,3)4)13-19(22)17-10-8-16(15-23)9-11-17/h7-11,18-19,23H,1,12-15H2,2-6H3/t18-,19-/m1/s1
InChIKeyQGVQSFJDDXNXML-RTBURBONSA-N
XLogP4.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate (CID 57167756) is prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1c1ccc(CO)cc1.
What is the InChIKey of prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is QGVQSFJDDXNXML-RTBURBONSA-N. The full InChI is InChI=1S/C21H33NO4Si/c1-7-12-25-20(24)22-14-18(26-27(5,6)21(2,3)4)13-19(22)17-10-8-16(15-23)9-11-17/h7-11,18-19,23H,1,12-15H2,2-6H3/t18-,19-/m1/s1.
What are the key properties of prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 391.58 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57167756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).