tert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate

C18H32N2O6Si — CID 134830765

IUPACtert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC1O[Si]2(CCCNC(=O)C3CCCN3C(=O)OC(C)(C)C)OC(C)C1O2
InChIInChI=1S/C18H32N2O6Si/c1-12-15-13(2)25-27(24-12,26-15)11-7-9-19-16(21)14-8-6-10-20(14)17(22)23-18(3,4)5/h12-15H,6-11H2,1-5H3,(H,19,21)
InChIKeyXRKNPPFRTSMZJQ-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.05
Rot. Bonds5

About tert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 134830765) has the molecular formula C18H32N2O6Si and a molecular weight of 400.55 g/mol. Its IUPAC name is tert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID134830765
Molecular FormulaC18H32N2O6Si
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Nametert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC1O[Si]2(CCCNC(=O)C3CCCN3C(=O)OC(C)(C)C)OC(C)C1O2
InChIInChI=1S/C18H32N2O6Si/c1-12-15-13(2)25-27(24-12,26-15)11-7-9-19-16(21)14-8-6-10-20(14)17(22)23-18(3,4)5/h12-15H,6-11H2,1-5H3,(H,19,21)
InChIKeyXRKNPPFRTSMZJQ-UHFFFAOYSA-N
XLogP2.05
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-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

tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225545
tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 102225547
tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 11057426
tert-butyl (2R)-2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 70050480
tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 57153522
tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate
CID 21019257
tert-butyl (2S)-2-[[6-(diethylamino)-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 132529318
tert-butyl (2R)-2-(octylcarbamoyl)piperidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 160831037
tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate
CID 58606947
tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate (CID 134830765) is tert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate is CC1O[Si]2(CCCNC(=O)C3CCCN3C(=O)OC(C)(C)C)OC(C)C1O2.
What is the InChIKey of tert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XRKNPPFRTSMZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O6Si/c1-12-15-13(2)25-27(24-12,26-15)11-7-9-19-16(21)14-8-6-10-20(14)17(22)23-18(3,4)5/h12-15H,6-11H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 400.55 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134830765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).