2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate

C21H33NO4Si — CID 59730457

IUPAC2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
SMILESCOC(=O)c1cccc([C@]2(C)CCN(C(=O)OCC[Si](C)(C)C)C[C@@H]2C)c1
InChIInChI=1S/C21H33NO4Si/c1-16-15-22(20(24)26-12-13-27(4,5)6)11-10-21(16,2)18-9-7-8-17(14-18)19(23)25-3/h7-9,14,16H,10-13,15H2,1-6H3/t16-,21+/m0/s1
InChIKeyKFAONKARUHRLGI-HRAATJIYSA-N
MW391.58 g/mol
LogP4.55
Rot. Bonds5

About 2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate

2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate (PubChem CID 59730457) has the molecular formula C21H33NO4Si and a molecular weight of 391.58 g/mol. Its IUPAC name is 2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
PubChem CID59730457
Molecular FormulaC21H33NO4Si
Molecular Weight391.58 g/mol
Exact Mass391.22
IUPAC Name2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
SMILESCOC(=O)c1cccc([C@]2(C)CCN(C(=O)OCC[Si](C)(C)C)C[C@@H]2C)c1
InChIInChI=1S/C21H33NO4Si/c1-16-15-22(20(24)26-12-13-27(4,5)6)11-10-21(16,2)18-9-7-8-17(14-18)19(23)25-3/h7-9,14,16H,10-13,15H2,1-6H3/t16-,21+/m0/s1
InChIKeyKFAONKARUHRLGI-HRAATJIYSA-N
XLogP4.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 59730454
methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate
CID 22645405
methyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate
CID 70794409
3-[(3R,4R)-1-[(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid;tert-butyl (2S)-2-benzyl-3-[(3R,4R)-4-(3-carbamoylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate;methyl 3-[(3R,4R)-1-[(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,4-dimethylpiperidin-4-yl]benzoate
CID 157491228
methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate
CID 91567241
3-[1-[3-(1-methoxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]benzamide
CID 11440581
methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate
CID 73241961
3-[(3R,4S)-1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]-N-(2-methoxyethyl)benzamide
CID 91260920
methyl 3-(1-hydroxycyclopropyl)benzoate
CID 130756683
3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
CID 66951291
methyl 3-(2-trimethylsilyloxiran-2-yl)benzoate
CID 19767815
methyl 3-(3-aminooxolan-3-yl)benzoate
CID 175421036

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate (CID 59730457) is 2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate is COC(=O)c1cccc([C@]2(C)CCN(C(=O)OCC[Si](C)(C)C)C[C@@H]2C)c1.
What is the InChIKey of 2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate?
The InChIKey is KFAONKARUHRLGI-HRAATJIYSA-N. The full InChI is InChI=1S/C21H33NO4Si/c1-16-15-22(20(24)26-12-13-27(4,5)6)11-10-21(16,2)18-9-7-8-17(14-18)19(23)25-3/h7-9,14,16H,10-13,15H2,1-6H3/t16-,21+/m0/s1.
What are the key properties of 2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate?
2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate has a molecular weight of 391.58 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 59730457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).