(3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid

C26H40FNO5Si — CID 67931247

IUPAC(3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid
SMILESCC(C)C1CC(=O)N(c2ccc(F)cc2)C1C=CC(O)C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H40FNO5Si/c1-17(2)22-16-24(30)28(19-10-8-18(27)9-11-19)23(22)13-12-20(29)14-21(15-25(31)32)33-34(6,7)26(3,4)5/h8-13,17,20-23,29H,14-16H2,1-7H3,(H,31,32)/t20?,21-,22?,23?/m1/s1
InChIKeyCESVUIABPBQIGE-YQEOXULRSA-N
MW493.69 g/mol
LogP5.38
Rot. Bonds10

About (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid (PubChem CID 67931247) has the molecular formula C26H40FNO5Si and a molecular weight of 493.69 g/mol. Its IUPAC name is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid
PubChem CID67931247
Molecular FormulaC26H40FNO5Si
Molecular Weight493.69 g/mol
Exact Mass493.27
IUPAC Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid
SMILESCC(C)C1CC(=O)N(c2ccc(F)cc2)C1C=CC(O)C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H40FNO5Si/c1-17(2)22-16-24(30)28(19-10-8-18(27)9-11-19)23(22)13-12-20(29)14-21(15-25(31)32)33-34(6,7)26(3,4)5/h8-13,17,20-23,29H,14-16H2,1-7H3,(H,31,32)/t20?,21-,22?,23?/m1/s1
InChIKeyCESVUIABPBQIGE-YQEOXULRSA-N
XLogP5.38
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57130310
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S)-2-(4-fluorophenyl)-3-oxo-2-azaspiro[4.4]nonan-1-yl]-5-oxohept-6-enoic acid
CID 57302746
(E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 67931373
(3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 67931380
(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid
CID 90863885
(3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid
CID 57034680
(E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid
CID 167996411
3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-[(2-methylpropan-2-yl)oxy]pentanoic acid
CID 123308582
(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid
CID 68879648
(3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid
CID 57076159
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid
CID 171561790
(Z,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxydec-6-enoic acid
CID 25180974

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid?
The IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid (CID 67931247) is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid.
What is the SMILES notation for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid?
The canonical SMILES for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid is CC(C)C1CC(=O)N(c2ccc(F)cc2)C1C=CC(O)C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid?
The InChIKey is CESVUIABPBQIGE-YQEOXULRSA-N. The full InChI is InChI=1S/C26H40FNO5Si/c1-17(2)22-16-24(30)28(19-10-8-18(27)9-11-19)23(22)13-12-20(29)14-21(15-25(31)32)33-34(6,7)26(3,4)5/h8-13,17,20-23,29H,14-16H2,1-7H3,(H,31,32)/t20?,21-,22?,23?/m1/s1.
What are the key properties of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid?
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid has a molecular weight of 493.69 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid is sourced from PubChem (CID 67931247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).