tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate

C25H44N2O4Si — CID 162782515

IUPACtert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
SMILESCOc1ccc(CNC2CCCN(C(=O)OC(C)(C)C)C2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C25H44N2O4Si/c1-24(2,3)31-23(28)27-16-10-11-21(22(27)18-30-32(8,9)25(4,5)6)26-17-19-12-14-20(29-7)15-13-19/h12-15,21-22,26H,10-11,16-18H2,1-9H3
InChIKeyKLMLCBRNHUAWOJ-UHFFFAOYSA-N
MW464.72 g/mol
LogP5.57
Rot. Bonds7

About tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate

tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate (PubChem CID 162782515) has the molecular formula C25H44N2O4Si and a molecular weight of 464.72 g/mol. Its IUPAC name is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
PubChem CID162782515
Molecular FormulaC25H44N2O4Si
Molecular Weight464.72 g/mol
Exact Mass464.31
IUPAC Nametert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
SMILESCOc1ccc(CNC2CCCN(C(=O)OC(C)(C)C)C2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C25H44N2O4Si/c1-24(2,3)31-23(28)27-16-10-11-21(22(27)18-30-32(8,9)25(4,5)6)26-17-19-12-14-20(29-7)15-13-19/h12-15,21-22,26H,10-11,16-18H2,1-9H3
InChIKeyKLMLCBRNHUAWOJ-UHFFFAOYSA-N
XLogP5.57
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxypiperidine-1-carboxylate
CID 11845978
tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate
CID 11517348
propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 162782406
tert-butyl 3-(furan-3-ylmethylamino)-2-methylpiperidine-1-carboxylate
CID 104954244
tert-butyl (2R,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-hydroxypiperidine-1-carboxylate
CID 11845979
tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 69191573
tert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate
CID 164579976
trans-(1R,2R)-1-N,2-N-bis[(4-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 11314223
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724026
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypiperidine-1-carboxylate
CID 11431341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate (CID 162782515) is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate is COc1ccc(CNC2CCCN(C(=O)OC(C)(C)C)C2CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate?
The InChIKey is KLMLCBRNHUAWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O4Si/c1-24(2,3)31-23(28)27-16-10-11-21(22(27)18-30-32(8,9)25(4,5)6)26-17-19-12-14-20(29-7)15-13-19/h12-15,21-22,26H,10-11,16-18H2,1-9H3.
What are the key properties of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate?
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate has a molecular weight of 464.72 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 162782515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).