tert-butyl 1-[2-[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C33H51F3N2O5Si — CID 140795878

IUPACtert-butyl 1-[2-[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2=C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C33H51F3N2O5Si/c1-30(2,3)42-28(39)22-14-16-37(17-15-22)27-19-24(33(34,35)36)12-13-26(27)23-18-25(21-41-44(10,11)32(7,8)9)38(20-23)29(40)43-31(4,5)6/h12-13,18-19,22,25H,14-17,20-21H2,1-11H3/t25-/m0/s1
InChIKeySYQVEGCCFWJXGK-VWLOTQADSA-N
MW640.86 g/mol
LogP8.29
Rot. Bonds6

About tert-butyl 1-[2-[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

tert-butyl 1-[2-[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 140795878) has the molecular formula C33H51F3N2O5Si and a molecular weight of 640.86 g/mol. Its IUPAC name is tert-butyl 1-[2-[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID140795878
Molecular FormulaC33H51F3N2O5Si
Molecular Weight640.86 g/mol
Exact Mass640.35
IUPAC Nametert-butyl 1-[2-[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2=C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C33H51F3N2O5Si/c1-30(2,3)42-28(39)22-14-16-37(17-15-22)27-19-24(33(34,35)36)12-13-26(27)23-18-25(21-41-44(10,11)32(7,8)9)38(20-23)29(40)43-31(4,5)6/h12-13,18-19,22,25H,14-17,20-21H2,1-11H3/t25-/m0/s1
InChIKeySYQVEGCCFWJXGK-VWLOTQADSA-N
XLogP8.29
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.86
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[2-[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 140795878) is tert-butyl 1-[2-[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2=C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 1-[2-[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is SYQVEGCCFWJXGK-VWLOTQADSA-N. The full InChI is InChI=1S/C33H51F3N2O5Si/c1-30(2,3)42-28(39)22-14-16-37(17-15-22)27-19-24(33(34,35)36)12-13-26(27)23-18-25(21-41-44(10,11)32(7,8)9)38(20-23)29(40)43-31(4,5)6/h12-13,18-19,22,25H,14-17,20-21H2,1-11H3/t25-/m0/s1.
What are the key properties of tert-butyl 1-[2-[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
tert-butyl 1-[2-[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 640.86 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 140795878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).