9H-fluoren-9-yl 2-[3-[[2-(furan-2-yl)acetyl]amino]-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate

C30H32N2O6SSi — CID 21314566

IUPAC9H-fluoren-9-yl 2-[3-[[2-(furan-2-yl)acetyl]amino]-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OC1c2ccccc2-c2ccccc21)N1C(=O)C(NC(=O)Cc2ccco2)C1SO[Si](C)(C)C
InChIInChI=1S/C30H32N2O6SSi/c1-18(2)26(30(35)37-27-22-14-8-6-12-20(22)21-13-7-9-15-23(21)27)32-28(34)25(29(32)39-38-40(3,4)5)31-24(33)17-19-11-10-16-36-19/h6-16,25-27,29H,1,17H2,2-5H3,(H,31,33)
InChIKeyKYMKCAMJTQTDFH-UHFFFAOYSA-N
MW576.75 g/mol
LogP5.23
Rot. Bonds10

About 9H-fluoren-9-yl 2-[3-[[2-(furan-2-yl)acetyl]amino]-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate

9H-fluoren-9-yl 2-[3-[[2-(furan-2-yl)acetyl]amino]-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 21314566) has the molecular formula C30H32N2O6SSi and a molecular weight of 576.75 g/mol. Its IUPAC name is 9H-fluoren-9-yl 2-[3-[[2-(furan-2-yl)acetyl]amino]-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

Compound Name9H-fluoren-9-yl 2-[3-[[2-(furan-2-yl)acetyl]amino]-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate
PubChem CID21314566
Molecular FormulaC30H32N2O6SSi
Molecular Weight576.75 g/mol
Exact Mass576.18
IUPAC Name9H-fluoren-9-yl 2-[3-[[2-(furan-2-yl)acetyl]amino]-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OC1c2ccccc2-c2ccccc21)N1C(=O)C(NC(=O)Cc2ccco2)C1SO[Si](C)(C)C
InChIInChI=1S/C30H32N2O6SSi/c1-18(2)26(30(35)37-27-22-14-8-6-12-20(22)21-13-7-9-15-23(21)27)32-28(34)25(29(32)39-38-40(3,4)5)31-24(33)17-19-11-10-16-36-19/h6-16,25-27,29H,1,17H2,2-5H3,(H,31,33)
InChIKeyKYMKCAMJTQTDFH-UHFFFAOYSA-N
XLogP5.23
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.75
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl 2-[3-[[2-(furan-2-yl)acetyl]amino]-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate?
The IUPAC name of 9H-fluoren-9-yl 2-[3-[[2-(furan-2-yl)acetyl]amino]-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate (CID 21314566) is 9H-fluoren-9-yl 2-[3-[[2-(furan-2-yl)acetyl]amino]-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate.
What is the SMILES notation for 9H-fluoren-9-yl 2-[3-[[2-(furan-2-yl)acetyl]amino]-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate?
The canonical SMILES for 9H-fluoren-9-yl 2-[3-[[2-(furan-2-yl)acetyl]amino]-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OC1c2ccccc2-c2ccccc21)N1C(=O)C(NC(=O)Cc2ccco2)C1SO[Si](C)(C)C.
What is the InChIKey of 9H-fluoren-9-yl 2-[3-[[2-(furan-2-yl)acetyl]amino]-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate?
The InChIKey is KYMKCAMJTQTDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6SSi/c1-18(2)26(30(35)37-27-22-14-8-6-12-20(22)21-13-7-9-15-23(21)27)32-28(34)25(29(32)39-38-40(3,4)5)31-24(33)17-19-11-10-16-36-19/h6-16,25-27,29H,1,17H2,2-5H3,(H,31,33).
What are the key properties of 9H-fluoren-9-yl 2-[3-[[2-(furan-2-yl)acetyl]amino]-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate?
9H-fluoren-9-yl 2-[3-[[2-(furan-2-yl)acetyl]amino]-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 576.75 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-yl 2-[3-[[2-(furan-2-yl)acetyl]amino]-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 21314566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).