3-[(2R)-4-[difluoro(trimethylsilyl)methyl]-4-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]propanal

C20H29F2NO4SSi — CID 142372405

IUPAC3-[(2R)-4-[difluoro(trimethylsilyl)methyl]-4-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]propanal
SMILESCCC1(C(F)(F)[Si](C)(C)C)C[C@@H](CCC=O)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C20H29F2NO4SSi/c1-6-19(20(21,22)29(3,4)5)14-16(8-7-13-24)23(18(19)25)28(26,27)17-11-9-15(2)10-12-17/h9-13,16H,6-8,14H2,1-5H3/t16-,19?/m1/s1
InChIKeyGDJBPNFIVPIQES-VTBWFHPJSA-N
MW445.60 g/mol
LogP4.17
Rot. Bonds8

About 3-[(2R)-4-[difluoro(trimethylsilyl)methyl]-4-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]propanal

3-[(2R)-4-[difluoro(trimethylsilyl)methyl]-4-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]propanal (PubChem CID 142372405) has the molecular formula C20H29F2NO4SSi and a molecular weight of 445.60 g/mol. Its IUPAC name is 3-[(2R)-4-[difluoro(trimethylsilyl)methyl]-4-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]propanal.

Molecular Properties

Compound Name3-[(2R)-4-[difluoro(trimethylsilyl)methyl]-4-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]propanal
PubChem CID142372405
Molecular FormulaC20H29F2NO4SSi
Molecular Weight445.60 g/mol
Exact Mass445.16
IUPAC Name3-[(2R)-4-[difluoro(trimethylsilyl)methyl]-4-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]propanal
SMILESCCC1(C(F)(F)[Si](C)(C)C)C[C@@H](CCC=O)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C20H29F2NO4SSi/c1-6-19(20(21,22)29(3,4)5)14-16(8-7-13-24)23(18(19)25)28(26,27)17-11-9-15(2)10-12-17/h9-13,16H,6-8,14H2,1-5H3/t16-,19?/m1/s1
InChIKeyGDJBPNFIVPIQES-VTBWFHPJSA-N
XLogP4.17
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[difluoro(trimethylsilyl)methyl]-4-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]propanal?
The IUPAC name of 3-[(2R)-4-[difluoro(trimethylsilyl)methyl]-4-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]propanal (CID 142372405) is 3-[(2R)-4-[difluoro(trimethylsilyl)methyl]-4-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]propanal.
What is the SMILES notation for 3-[(2R)-4-[difluoro(trimethylsilyl)methyl]-4-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]propanal?
The canonical SMILES for 3-[(2R)-4-[difluoro(trimethylsilyl)methyl]-4-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]propanal is CCC1(C(F)(F)[Si](C)(C)C)C[C@@H](CCC=O)N(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of 3-[(2R)-4-[difluoro(trimethylsilyl)methyl]-4-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]propanal?
The InChIKey is GDJBPNFIVPIQES-VTBWFHPJSA-N. The full InChI is InChI=1S/C20H29F2NO4SSi/c1-6-19(20(21,22)29(3,4)5)14-16(8-7-13-24)23(18(19)25)28(26,27)17-11-9-15(2)10-12-17/h9-13,16H,6-8,14H2,1-5H3/t16-,19?/m1/s1.
What are the key properties of 3-[(2R)-4-[difluoro(trimethylsilyl)methyl]-4-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]propanal?
3-[(2R)-4-[difluoro(trimethylsilyl)methyl]-4-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]propanal has a molecular weight of 445.60 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-[difluoro(trimethylsilyl)methyl]-4-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]propanal is sourced from PubChem (CID 142372405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).