prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate

C19H31N3O3Si — CID 54008832

IUPACprop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1Cc1cncnc1
InChIInChI=1S/C19H31N3O3Si/c1-7-8-24-18(23)22-13-17(25-26(5,6)19(2,3)4)10-16(22)9-15-11-20-14-21-12-15/h7,11-12,14,16-17H,1,8-10,13H2,2-6H3/t16-,17-/m1/s1
InChIKeyKQVOTGCBKKUTLE-IAGOWNOFSA-N
MW377.56 g/mol
LogP3.81
Rot. Bonds6

About prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate

prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 54008832) has the molecular formula C19H31N3O3Si and a molecular weight of 377.56 g/mol. Its IUPAC name is prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID54008832
Molecular FormulaC19H31N3O3Si
Molecular Weight377.56 g/mol
Exact Mass377.21
IUPAC Nameprop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1Cc1cncnc1
InChIInChI=1S/C19H31N3O3Si/c1-7-8-24-18(23)22-13-17(25-26(5,6)19(2,3)4)10-16(22)9-15-11-20-14-21-12-15/h7,11-12,14,16-17H,1,8-10,13H2,2-6H3/t16-,17-/m1/s1
InChIKeyKQVOTGCBKKUTLE-IAGOWNOFSA-N
XLogP3.81
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 53.81
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(dimethyl)silyl]oxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate (CID 54008832) is prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1Cc1cncnc1.
What is the InChIKey of prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is KQVOTGCBKKUTLE-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H31N3O3Si/c1-7-8-24-18(23)22-13-17(25-26(5,6)19(2,3)4)10-16(22)9-15-11-20-14-21-12-15/h7,11-12,14,16-17H,1,8-10,13H2,2-6H3/t16-,17-/m1/s1.
What are the key properties of prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate?
prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 377.56 g/mol, XLogP of 3.81, 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(dimethyl)silyl]oxy-2-(pyrimidin-5-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 54008832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).