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

C30H49F2NO4Si — CID 146027477

IUPACpropan-2-yl 7-[(2S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCC(C)OC(=O)CCCCCCN1C(=O)CC[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)C(F)(F)c1ccccc1
InChIInChI=1S/C30H49F2NO4Si/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/h10-12,15-16,23,25-26H,8-9,13-14,17-22H2,1-7H3/t25-,26-/m0/s1
InChIKeyLSLQVMANYPLQRW-UIOOFZCWSA-N
MW553.81 g/mol
LogP7.84
Rot. Bonds15

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

propan-2-yl 7-[(2S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 146027477) has the molecular formula C30H49F2NO4Si and a molecular weight of 553.81 g/mol. Its IUPAC name is propan-2-yl 7-[(2S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(2S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID146027477
Molecular FormulaC30H49F2NO4Si
Molecular Weight553.81 g/mol
Exact Mass553.34
IUPAC Namepropan-2-yl 7-[(2S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCC(C)OC(=O)CCCCCCN1C(=O)CC[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)C(F)(F)c1ccccc1
InChIInChI=1S/C30H49F2NO4Si/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/h10-12,15-16,23,25-26H,8-9,13-14,17-22H2,1-7H3/t25-,26-/m0/s1
InChIKeyLSLQVMANYPLQRW-UIOOFZCWSA-N
XLogP7.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.81
LogP ≤ 57.84
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'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(2S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of propan-2-yl 7-[(2S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 146027477) is propan-2-yl 7-[(2S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(2S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(2S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]-5-oxopyrrolidin-1-yl]heptanoate is CC(C)OC(=O)CCCCCCN1C(=O)CC[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)C(F)(F)c1ccccc1.
What is the InChIKey of propan-2-yl 7-[(2S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is LSLQVMANYPLQRW-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H49F2NO4Si/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/h10-12,15-16,23,25-26H,8-9,13-14,17-22H2,1-7H3/t25-,26-/m0/s1.
What are the key properties of propan-2-yl 7-[(2S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]-5-oxopyrrolidin-1-yl]heptanoate?
propan-2-yl 7-[(2S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 553.81 g/mol, XLogP of 7.84, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(2S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 146027477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).