benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate

C22H35NO5Si — CID 15671514

IUPACbenzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H35NO5Si/c1-22(2,3)29(5,6)28-19-14-18(12-13-20(24)26-4)23(15-19)21(25)27-16-17-10-8-7-9-11-17/h7-11,18-19H,12-16H2,1-6H3/t18-,19-/m1/s1
InChIKeyNJYYNSVLHAUFGZ-RTBURBONSA-N
MW421.61 g/mol
LogP4.74
Rot. Bonds7

About benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate

benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate (PubChem CID 15671514) has the molecular formula C22H35NO5Si and a molecular weight of 421.61 g/mol. Its IUPAC name is benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
PubChem CID15671514
Molecular FormulaC22H35NO5Si
Molecular Weight421.61 g/mol
Exact Mass421.23
IUPAC Namebenzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H35NO5Si/c1-22(2,3)29(5,6)28-19-14-18(12-13-20(24)26-4)23(15-19)21(25)27-16-17-10-8-7-9-11-17/h7-11,18-19H,12-16H2,1-6H3/t18-,19-/m1/s1
InChIKeyNJYYNSVLHAUFGZ-RTBURBONSA-N
XLogP4.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate (CID 15671514) is benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate is COC(=O)CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate?
The InChIKey is NJYYNSVLHAUFGZ-RTBURBONSA-N. The full InChI is InChI=1S/C22H35NO5Si/c1-22(2,3)29(5,6)28-19-14-18(12-13-20(24)26-4)23(15-19)21(25)27-16-17-10-8-7-9-11-17/h7-11,18-19H,12-16H2,1-6H3/t18-,19-/m1/s1.
What are the key properties of benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate?
benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate has a molecular weight of 421.61 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 15671514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).