benzyl (2R,3S)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate

C22H35NO5Si — CID 70094331

IUPACbenzyl (2R,3S)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCCCC[Si](C)(C)O[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H]1CC(=O)OCC
InChIInChI=1S/C22H35NO5Si/c1-5-7-15-29(3,4)28-20-13-14-23(19(20)16-21(24)26-6-2)22(25)27-17-18-11-9-8-10-12-18/h8-12,19-20H,5-7,13-17H2,1-4H3/t19-,20+/m1/s1
InChIKeyXIBJINQZWIXREJ-UXHICEINSA-N
MW421.61 g/mol
LogP4.74
Rot. Bonds10

About benzyl (2R,3S)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate

benzyl (2R,3S)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 70094331) has the molecular formula C22H35NO5Si and a molecular weight of 421.61 g/mol. Its IUPAC name is benzyl (2R,3S)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate
PubChem CID70094331
Molecular FormulaC22H35NO5Si
Molecular Weight421.61 g/mol
Exact Mass421.23
IUPAC Namebenzyl (2R,3S)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCCCC[Si](C)(C)O[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H]1CC(=O)OCC
InChIInChI=1S/C22H35NO5Si/c1-5-7-15-29(3,4)28-20-13-14-23(19(20)16-21(24)26-6-2)22(25)27-17-18-11-9-8-10-12-18/h8-12,19-20H,5-7,13-17H2,1-4H3/t19-,20+/m1/s1
InChIKeyXIBJINQZWIXREJ-UXHICEINSA-N
XLogP4.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
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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Related Compounds

(3R,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 9972080
(3S,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 44351104
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409
tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate
CID 11397598
benzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate
CID 91451662
benzyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084065
benzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 10526313
(4R,5S)-3-hexanoyl-4-methyl-5-phenyloxazolidin-2-one
CID 10858719
benzyl (3aR,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 10989054
benzyl 2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 13944377
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 14036180

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate (CID 70094331) is benzyl (2R,3S)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate is CCCC[Si](C)(C)O[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H]1CC(=O)OCC.
What is the InChIKey of benzyl (2R,3S)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The InChIKey is XIBJINQZWIXREJ-UXHICEINSA-N. The full InChI is InChI=1S/C22H35NO5Si/c1-5-7-15-29(3,4)28-20-13-14-23(19(20)16-21(24)26-6-2)22(25)27-17-18-11-9-8-10-12-18/h8-12,19-20H,5-7,13-17H2,1-4H3/t19-,20+/m1/s1.
What are the key properties of benzyl (2R,3S)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
benzyl (2R,3S)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 421.61 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70094331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).