prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate

C20H35N3O5Si — CID 57297064

IUPACprop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C)N1CCN(C=O)CC1=O
InChIInChI=1S/C20H35N3O5Si/c1-8-11-27-18(26)23-13-16(28-29(6,7)19(2,3)4)12-20(23,5)22-10-9-21(15-24)14-17(22)25/h8,15-16H,1,9-14H2,2-7H3/t16-,20+/m1/s1
InChIKeyJGTNBDUWZFENQD-UZLBHIALSA-N
MW425.60 g/mol
LogP2.42
Rot. Bonds6

About prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate

prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 57297064) has the molecular formula C20H35N3O5Si and a molecular weight of 425.60 g/mol. Its IUPAC name is prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate
PubChem CID57297064
Molecular FormulaC20H35N3O5Si
Molecular Weight425.60 g/mol
Exact Mass425.23
IUPAC Nameprop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C)N1CCN(C=O)CC1=O
InChIInChI=1S/C20H35N3O5Si/c1-8-11-27-18(26)23-13-16(28-29(6,7)19(2,3)4)12-20(23,5)22-10-9-21(15-24)14-17(22)25/h8,15-16H,1,9-14H2,2-7H3/t16-,20+/m1/s1
InChIKeyJGTNBDUWZFENQD-UZLBHIALSA-N
XLogP2.42
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate (CID 57297064) is prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C)N1CCN(C=O)CC1=O.
What is the InChIKey of prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is JGTNBDUWZFENQD-UZLBHIALSA-N. The full InChI is InChI=1S/C20H35N3O5Si/c1-8-11-27-18(26)23-13-16(28-29(6,7)19(2,3)4)12-20(23,5)22-10-9-21(15-24)14-17(22)25/h8,15-16H,1,9-14H2,2-7H3/t16-,20+/m1/s1.
What are the key properties of prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate?
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 425.60 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 57297064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).