benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate

C26H37NO4Si — CID 101131554

IUPACbenzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc(C2[C@H](O[Si](C)(C)C(C)(C)C)CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H37NO4Si/c1-26(2,3)32(5,6)31-23-13-10-18-27(24(23)21-14-16-22(29-4)17-15-21)25(28)30-19-20-11-8-7-9-12-20/h7-9,11-12,14-17,23-24H,10,13,18-19H2,1-6H3/t23-,24?/m1/s1
InChIKeyOPUQIXVMFQQAJP-MIHMCVIASA-N
MW455.67 g/mol
LogP6.56
Rot. Bonds6

About benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate

benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate (PubChem CID 101131554) has the molecular formula C26H37NO4Si and a molecular weight of 455.67 g/mol. Its IUPAC name is benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate
PubChem CID101131554
Molecular FormulaC26H37NO4Si
Molecular Weight455.67 g/mol
Exact Mass455.25
IUPAC Namebenzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc(C2[C@H](O[Si](C)(C)C(C)(C)C)CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H37NO4Si/c1-26(2,3)32(5,6)31-23-13-10-18-27(24(23)21-14-16-22(29-4)17-15-21)25(28)30-19-20-11-8-7-9-12-20/h7-9,11-12,14-17,23-24H,10,13,18-19H2,1-6H3/t23-,24?/m1/s1
InChIKeyOPUQIXVMFQQAJP-MIHMCVIASA-N
XLogP6.56
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.67
LogP ≤ 56.56
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

benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265
benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 71535204
1-[(2R,3S)-2-(4-methoxyphenyl)-3-phenylmethoxypiperidin-1-yl]ethanone
CID 102574971
6-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 141283580
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 169225497
2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 56849516
benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate
CID 58697625
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 21436242
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate
CID 10551415

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate (CID 101131554) is benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate is COc1ccc(C2[C@H](O[Si](C)(C)C(C)(C)C)CCCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate?
The InChIKey is OPUQIXVMFQQAJP-MIHMCVIASA-N. The full InChI is InChI=1S/C26H37NO4Si/c1-26(2,3)32(5,6)31-23-13-10-18-27(24(23)21-14-16-22(29-4)17-15-21)25(28)30-19-20-11-8-7-9-12-20/h7-9,11-12,14-17,23-24H,10,13,18-19H2,1-6H3/t23-,24?/m1/s1.
What are the key properties of benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate?
benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate has a molecular weight of 455.67 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 101131554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).