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

C20H31F3N4O3Si — CID 164580287

IUPAC(3S)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-3-hydroxypyrrolidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CN(c2ncc(C(F)(F)F)cn2)CC[C@@H]1N1CC[C@H](O)C1=O
InChIInChI=1S/C20H31F3N4O3Si/c1-19(2,3)31(4,5)30-16-12-26(18-24-10-13(11-25-18)20(21,22)23)8-6-14(16)27-9-7-15(28)17(27)29/h10-11,14-16,28H,6-9,12H2,1-5H3/t14-,15-,16+/m0/s1
InChIKeyJZTXFPWZMUFIEJ-HRCADAONSA-N
MW460.57 g/mol
LogP3.06
Rot. Bonds4

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

(3S)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-3-hydroxypyrrolidin-2-one (PubChem CID 164580287) has the molecular formula C20H31F3N4O3Si and a molecular weight of 460.57 g/mol. Its IUPAC name is (3S)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-3-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-3-hydroxypyrrolidin-2-one
PubChem CID164580287
Molecular FormulaC20H31F3N4O3Si
Molecular Weight460.57 g/mol
Exact Mass460.21
IUPAC Name(3S)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-3-hydroxypyrrolidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CN(c2ncc(C(F)(F)F)cn2)CC[C@@H]1N1CC[C@H](O)C1=O
InChIInChI=1S/C20H31F3N4O3Si/c1-19(2,3)31(4,5)30-16-12-26(18-24-10-13(11-25-18)20(21,22)23)8-6-14(16)27-9-7-15(28)17(27)29/h10-11,14-16,28H,6-9,12H2,1-5H3/t14-,15-,16+/m0/s1
InChIKeyJZTXFPWZMUFIEJ-HRCADAONSA-N
XLogP3.06
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
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 (3S)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-3-hydroxypyrrolidin-2-one?
The IUPAC name of (3S)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-3-hydroxypyrrolidin-2-one (CID 164580287) is (3S)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-3-hydroxypyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-3-hydroxypyrrolidin-2-one?
The canonical SMILES for (3S)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-3-hydroxypyrrolidin-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1CN(c2ncc(C(F)(F)F)cn2)CC[C@@H]1N1CC[C@H](O)C1=O.
What is the InChIKey of (3S)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-3-hydroxypyrrolidin-2-one?
The InChIKey is JZTXFPWZMUFIEJ-HRCADAONSA-N. The full InChI is InChI=1S/C20H31F3N4O3Si/c1-19(2,3)31(4,5)30-16-12-26(18-24-10-13(11-25-18)20(21,22)23)8-6-14(16)27-9-7-15(28)17(27)29/h10-11,14-16,28H,6-9,12H2,1-5H3/t14-,15-,16+/m0/s1.
What are the key properties of (3S)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-3-hydroxypyrrolidin-2-one?
(3S)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-3-hydroxypyrrolidin-2-one has a molecular weight of 460.57 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-3-hydroxypyrrolidin-2-one is sourced from PubChem (CID 164580287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).