benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate

C22H33NO4Si — CID 162782558

IUPACbenzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1C(=O)[C@H]2CCC[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H33NO4Si/c1-22(2,3)28(4,5)27-15-19-20(24)17-12-9-13-18(17)23(19)21(25)26-14-16-10-7-6-8-11-16/h6-8,10-11,17-19H,9,12-15H2,1-5H3/t17-,18+,19-/m0/s1
InChIKeyAEMJVQIDRFUOGC-OTWHNJEPSA-N
MW403.60 g/mol
LogP4.77
Rot. Bonds5

About benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate

benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate (PubChem CID 162782558) has the molecular formula C22H33NO4Si and a molecular weight of 403.60 g/mol. Its IUPAC name is benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
PubChem CID162782558
Molecular FormulaC22H33NO4Si
Molecular Weight403.60 g/mol
Exact Mass403.22
IUPAC Namebenzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1C(=O)[C@H]2CCC[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H33NO4Si/c1-22(2,3)28(4,5)27-15-19-20(24)17-12-9-13-18(17)23(19)21(25)26-14-16-10-7-6-8-11-16/h6-8,10-11,17-19H,9,12-15H2,1-5H3/t17-,18+,19-/m0/s1
InChIKeyAEMJVQIDRFUOGC-OTWHNJEPSA-N
XLogP4.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 102150396
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
CID 52915467
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate
CID 11178555
benzyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171372709
benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate
CID 140869942
benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 23231497
benzyl (2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-6-(2-oxopropyl)piperidine-1-carboxylate
CID 10984600
3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate
CID 10410733
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
benzyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate
CID 66853124
[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate
CID 101002260

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate (CID 162782558) is benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate is CC(C)(C)[Si](C)(C)OC[C@H]1C(=O)[C@H]2CCC[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is AEMJVQIDRFUOGC-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H33NO4Si/c1-22(2,3)28(4,5)27-15-19-20(24)17-12-9-13-18(17)23(19)21(25)26-14-16-10-7-6-8-11-16/h6-8,10-11,17-19H,9,12-15H2,1-5H3/t17-,18+,19-/m0/s1.
What are the key properties of benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 403.60 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 162782558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).