1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate

C20H32NO5Si+ — CID 173404436

IUPAC1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(C)C(C)[C@H](C(C)(C)C)C[N+]1(O[SiH3])C(=O)OCc1ccccc1
InChIInChI=1S/C20H32NO5Si/c1-14-16(19(2,3)4)12-21(26-27,20(14,5)17(22)24-6)18(23)25-13-15-10-8-7-9-11-15/h7-11,14,16H,12-13H2,1-6,27H3/q+1/t14?,16-,20+,21?/m1/s1
InChIKeyOSCYUIRWBKEENH-XKBZUYKCSA-N
MW394.56 g/mol
LogP2.60
Rot. Bonds4

About 1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate (PubChem CID 173404436) has the molecular formula C20H32NO5Si+ and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate
PubChem CID173404436
Molecular FormulaC20H32NO5Si+
Molecular Weight394.56 g/mol
Exact Mass394.20
IUPAC Name1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(C)C(C)[C@H](C(C)(C)C)C[N+]1(O[SiH3])C(=O)OCc1ccccc1
InChIInChI=1S/C20H32NO5Si/c1-14-16(19(2,3)4)12-21(26-27,20(14,5)17(22)24-6)18(23)25-13-15-10-8-7-9-11-15/h7-11,14,16H,12-13H2,1-6,27H3/q+1/t14?,16-,20+,21?/m1/s1
InChIKeyOSCYUIRWBKEENH-XKBZUYKCSA-N
XLogP2.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate 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

(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 54353737
1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate
CID 57063257
benzyl N-[(2,2,3-trimethylcyclopropyl)methyl]carbamate
CID 71102274
methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 118337335
(2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 68861934
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384
1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate
CID 178133306
1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate
CID 54717758
3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate
CID 175180069
(2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid
CID 89487100
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
benzyl 3-hydroxy-2,3-dimethyl-2-silylbutanoate
CID 174747331

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate (CID 173404436) is 1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate is COC(=O)[C@]1(C)C(C)[C@H](C(C)(C)C)C[N+]1(O[SiH3])C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate?
The InChIKey is OSCYUIRWBKEENH-XKBZUYKCSA-N. The full InChI is InChI=1S/C20H32NO5Si/c1-14-16(19(2,3)4)12-21(26-27,20(14,5)17(22)24-6)18(23)25-13-15-10-8-7-9-11-15/h7-11,14,16H,12-13H2,1-6,27H3/q+1/t14?,16-,20+,21?/m1/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate has a molecular weight of 394.56 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate is sourced from PubChem (CID 173404436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).