tert-butyl N-[1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate

C28H46F3N5O5Si — CID 175375320

IUPACtert-butyl N-[1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate
SMILESCC(CO[C@@H]1CCN([C@@H]2CCN(c3ncc(C(F)(F)F)cn3)C[C@H]2O[Si](C)(C)C(C)(C)C)C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H46F3N5O5Si/c1-18(34-25(38)40-26(2,3)4)17-39-21-11-13-36(23(21)37)20-10-12-35(16-22(20)41-42(8,9)27(5,6)7)24-32-14-19(15-33-24)28(29,30)31/h14-15,18,20-22H,10-13,16-17H2,1-9H3,(H,34,38)/t18?,20-,21-,22-/m1/s1
InChIKeyIUWOPXIVNCVBBZ-BADLGMOZSA-N
MW617.79 g/mol
LogP5.00
Rot. Bonds8

About tert-butyl N-[1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate

tert-butyl N-[1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate (PubChem CID 175375320) has the molecular formula C28H46F3N5O5Si and a molecular weight of 617.79 g/mol. Its IUPAC name is tert-butyl N-[1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate
PubChem CID175375320
Molecular FormulaC28H46F3N5O5Si
Molecular Weight617.79 g/mol
Exact Mass617.32
IUPAC Nametert-butyl N-[1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate
SMILESCC(CO[C@@H]1CCN([C@@H]2CCN(c3ncc(C(F)(F)F)cn3)C[C@H]2O[Si](C)(C)C(C)(C)C)C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H46F3N5O5Si/c1-18(34-25(38)40-26(2,3)4)17-39-21-11-13-36(23(21)37)20-10-12-35(16-22(20)41-42(8,9)27(5,6)7)24-32-14-19(15-33-24)28(29,30)31/h14-15,18,20-22H,10-13,16-17H2,1-9H3,(H,34,38)/t18?,20-,21-,22-/m1/s1
InChIKeyIUWOPXIVNCVBBZ-BADLGMOZSA-N
XLogP5.00
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.79
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate (CID 175375320) is tert-butyl N-[1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate is CC(CO[C@@H]1CCN([C@@H]2CCN(c3ncc(C(F)(F)F)cn3)C[C@H]2O[Si](C)(C)C(C)(C)C)C1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate?
The InChIKey is IUWOPXIVNCVBBZ-BADLGMOZSA-N. The full InChI is InChI=1S/C28H46F3N5O5Si/c1-18(34-25(38)40-26(2,3)4)17-39-21-11-13-36(23(21)37)20-10-12-35(16-22(20)41-42(8,9)27(5,6)7)24-32-14-19(15-33-24)28(29,30)31/h14-15,18,20-22H,10-13,16-17H2,1-9H3,(H,34,38)/t18?,20-,21-,22-/m1/s1.
What are the key properties of tert-butyl N-[1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate?
tert-butyl N-[1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate has a molecular weight of 617.79 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate is sourced from PubChem (CID 175375320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).