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

C24H38F3N5O5Si — CID 175268586

IUPAC[(2S)-1-[(3R)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl] carbamate
SMILESC[C@@H](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)OC(N)=O
InChIInChI=1S/C24H38F3N5O5Si/c1-15(36-21(28)34)14-35-18-8-10-32(20(18)33)17-7-9-31(13-19(17)37-38(5,6)23(2,3)4)22-29-11-16(12-30-22)24(25,26)27/h11-12,15,17-19H,7-10,13-14H2,1-6H3,(H2,28,34)/t15-,17-,18+,19+/m0/s1
InChIKeyXRSDLBKNHOTXBP-GDAAHCPNSA-N
MW561.68 g/mol
LogP3.57
Rot. Bonds8

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

[(2S)-1-[(3R)-1-[(3R,4S)-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 175268586) has the molecular formula C24H38F3N5O5Si and a molecular weight of 561.68 g/mol. Its IUPAC name is [(2S)-1-[(3R)-1-[(3R,4S)-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 Name[(2S)-1-[(3R)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl] carbamate
PubChem CID175268586
Molecular FormulaC24H38F3N5O5Si
Molecular Weight561.68 g/mol
Exact Mass561.26
IUPAC Name[(2S)-1-[(3R)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl] carbamate
SMILESC[C@@H](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)OC(N)=O
InChIInChI=1S/C24H38F3N5O5Si/c1-15(36-21(28)34)14-35-18-8-10-32(20(18)33)17-7-9-31(13-19(17)37-38(5,6)23(2,3)4)22-29-11-16(12-30-22)24(25,26)27/h11-12,15,17-19H,7-10,13-14H2,1-6H3,(H2,28,34)/t15-,17-,18+,19+/m0/s1
InChIKeyXRSDLBKNHOTXBP-GDAAHCPNSA-N
XLogP3.57
TPSA120.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 53.57
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 [(2S)-1-[(3R)-1-[(3R,4S)-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 [(2S)-1-[(3R)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl] carbamate (CID 175268586) is [(2S)-1-[(3R)-1-[(3R,4S)-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 [(2S)-1-[(3R)-1-[(3R,4S)-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 [(2S)-1-[(3R)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl] carbamate is C[C@@H](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)OC(N)=O.
What is the InChIKey of [(2S)-1-[(3R)-1-[(3R,4S)-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 XRSDLBKNHOTXBP-GDAAHCPNSA-N. The full InChI is InChI=1S/C24H38F3N5O5Si/c1-15(36-21(28)34)14-35-18-8-10-32(20(18)33)17-7-9-31(13-19(17)37-38(5,6)23(2,3)4)22-29-11-16(12-30-22)24(25,26)27/h11-12,15,17-19H,7-10,13-14H2,1-6H3,(H2,28,34)/t15-,17-,18+,19+/m0/s1.
What are the key properties of [(2S)-1-[(3R)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl] carbamate?
[(2S)-1-[(3R)-1-[(3R,4S)-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 561.68 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3R)-1-[(3R,4S)-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 175268586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).