propan-2-yl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate

C30H47F2NO4Si — CID 146029755

IUPACpropan-2-yl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCC(C)OC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C(F)(F)c1ccccc1
InChIInChI=1S/C30H47F2NO4Si/c1-23(2)36-28(35)17-13-8-9-14-22-33-25(19-21-27(33)34)18-20-26(37-38(6,7)29(3,4)5)30(31,32)24-15-11-10-12-16-24/h10-12,15-16,18,20,23,25-26H,8-9,13-14,17,19,21-22H2,1-7H3/b20-18+/t25-,26-/m0/s1
InChIKeyKWWKBJMLYPDLRK-OWABLDEOSA-N
MW551.79 g/mol
LogP7.62
Rot. Bonds14

About propan-2-yl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate

propan-2-yl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 146029755) has the molecular formula C30H47F2NO4Si and a molecular weight of 551.79 g/mol. Its IUPAC name is propan-2-yl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID146029755
Molecular FormulaC30H47F2NO4Si
Molecular Weight551.79 g/mol
Exact Mass551.32
IUPAC Namepropan-2-yl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCC(C)OC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C(F)(F)c1ccccc1
InChIInChI=1S/C30H47F2NO4Si/c1-23(2)36-28(35)17-13-8-9-14-22-33-25(19-21-27(33)34)18-20-26(37-38(6,7)29(3,4)5)30(31,32)24-15-11-10-12-16-24/h10-12,15-16,18,20,23,25-26H,8-9,13-14,17,19,21-22H2,1-7H3/b20-18+/t25-,26-/m0/s1
InChIKeyKWWKBJMLYPDLRK-OWABLDEOSA-N
XLogP7.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.79
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-{(R)-2-[(E)-(S)-3-Hydroxy-4-(3-trifluoromethyl-phenyl)-but-1-enyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 10202765
7-{(R)-2-[(E)-3-Hydroxy-4-(3-trifluoromethyl-phenyl)-but-1-enyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 44289792
7-((R)-3,3-difluoro-5-((3S,4S,E)-3-hydroxy-4-methyl-7-phenylhept-1-en-1-yl)-2-oxopyrrolidin-1-yl)heptanoic acid
CID 72949915
7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72950260
ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 57392193
7-{(2R)-2-[(1E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl}heptanoic Acid
CID 10272021
ethyl 7-[(2S)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 10049764
ethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 10072713
7-[(2R)-2-[(E,3S)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10134199
7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10135304
Ethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate
CID 10151624
ethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate
CID 10151625

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of propan-2-yl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 146029755) is propan-2-yl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is CC(C)OC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C(F)(F)c1ccccc1.
What is the InChIKey of propan-2-yl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is KWWKBJMLYPDLRK-OWABLDEOSA-N. The full InChI is InChI=1S/C30H47F2NO4Si/c1-23(2)36-28(35)17-13-8-9-14-22-33-25(19-21-27(33)34)18-20-26(37-38(6,7)29(3,4)5)30(31,32)24-15-11-10-12-16-24/h10-12,15-16,18,20,23,25-26H,8-9,13-14,17,19,21-22H2,1-7H3/b20-18+/t25-,26-/m0/s1.
What are the key properties of propan-2-yl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
propan-2-yl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 551.79 g/mol, XLogP of 7.62, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 146029755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).