(2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C17H32FNO5Si — CID 140776742

IUPAC(2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@](F)(CO[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C17H32FNO5Si/c1-15(2,3)24-14(22)19-10-17(18,9-12(19)13(20)21)11-23-25(7,8)16(4,5)6/h12H,9-11H2,1-8H3,(H,20,21)/t12-,17+/m0/s1
InChIKeyJXHHHCOWJSEZNE-YVEFUNNKSA-N
MW377.53 g/mol
LogP3.81
Rot. Bonds4

About (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 140776742) has the molecular formula C17H32FNO5Si and a molecular weight of 377.53 g/mol. Its IUPAC name is (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID140776742
Molecular FormulaC17H32FNO5Si
Molecular Weight377.53 g/mol
Exact Mass377.20
IUPAC Name(2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@](F)(CO[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C17H32FNO5Si/c1-15(2,3)24-14(22)19-10-17(18,9-12(19)13(20)21)11-23-25(7,8)16(4,5)6/h12H,9-11H2,1-8H3,(H,20,21)/t12-,17+/m0/s1
InChIKeyJXHHHCOWJSEZNE-YVEFUNNKSA-N
XLogP3.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 140776742) is (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@](F)(CO[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JXHHHCOWJSEZNE-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H32FNO5Si/c1-15(2,3)24-14(22)19-10-17(18,9-12(19)13(20)21)11-23-25(7,8)16(4,5)6/h12H,9-11H2,1-8H3,(H,20,21)/t12-,17+/m0/s1.
What are the key properties of (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 377.53 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140776742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).