tert-butyl (2S,3S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate

C26H42FNO5Si — CID 44596375

IUPACtert-butyl (2S,3S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C[C@H]1C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](c2ccc(F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H42FNO5Si/c1-10-31-22(29)16-21-15-19(17-32-34(8,9)26(5,6)7)23(18-11-13-20(27)14-12-18)28(21)24(30)33-25(2,3)4/h11-14,19,21,23H,10,15-17H2,1-9H3/t19-,21-,23-/m1/s1
InChIKeyOJRPRBGGGQARJT-KJXAQDMKSA-N
MW495.71 g/mol
LogP6.47
Rot. Bonds7

About tert-butyl (2S,3S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 44596375) has the molecular formula C26H42FNO5Si and a molecular weight of 495.71 g/mol. Its IUPAC name is tert-butyl (2S,3S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID44596375
Molecular FormulaC26H42FNO5Si
Molecular Weight495.71 g/mol
Exact Mass495.28
IUPAC Nametert-butyl (2S,3S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C[C@H]1C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](c2ccc(F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H42FNO5Si/c1-10-31-22(29)16-21-15-19(17-32-34(8,9)26(5,6)7)23(18-11-13-20(27)14-12-18)28(21)24(30)33-25(2,3)4/h11-14,19,21,23H,10,15-17H2,1-9H3/t19-,21-,23-/m1/s1
InChIKeyOJRPRBGGGQARJT-KJXAQDMKSA-N
XLogP6.47
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate
CID 135064651
tert-butyl (2R,3R)-3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylpyrrolidine-1-carboxylate
CID 177850259
tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate
CID 139038611
3(S)-(3-Fluorophenyl)-3-(3-[3-(2-methyl-[1,3]dioxolan-2-yl)-propyl]-2-oxo-pyrrolidin-1-yl)-propionic acid ethyl ester
CID 15453760
3(S)-(3-Fluorophenyl)-3-[2-oxo-3-(4-oxo-pentyl)-pyrrolidin-1-yl]-propionic acid ethyl ester
CID 15453761
2-Methyl-3-(r)-((tert-butyldimethylsilyloxy)methyl)-4-(s)-(3-fluorophenyl)-1-tert-butoxycarbonylpyrrolidine
CID 20664067
3-(r)-((Tert-butyldimethylsilyloxy)methyl)-4-(s)-(3-fluorophenyl)-1-tert-butoxycarbonylpyrrolidine
CID 20664105
Tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate
CID 21193120
Tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 21912714
Ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]propanoate
CID 57176154
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylate
CID 57900599
3-methyl 1-tert-butyl (3R*,4R*)-4-(4-fluorophenyl)pyrrolidine-1,3-dicarboxylate
CID 58894340

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate (CID 44596375) is tert-butyl (2S,3S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate is CCOC(=O)C[C@H]1C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](c2ccc(F)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is OJRPRBGGGQARJT-KJXAQDMKSA-N. The full InChI is InChI=1S/C26H42FNO5Si/c1-10-31-22(29)16-21-15-19(17-32-34(8,9)26(5,6)7)23(18-11-13-20(27)14-12-18)28(21)24(30)33-25(2,3)4/h11-14,19,21,23H,10,15-17H2,1-9H3/t19-,21-,23-/m1/s1.
What are the key properties of tert-butyl (2S,3S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 495.71 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 44596375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).