prop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C32H32N2O3S — CID 67750260

IUPACprop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1/C=C1/CCNC1=O
InChIInChI=1S/C32H32N2O3S/c1-2-20-37-31(36)34-23-29(22-28(34)21-24-18-19-33-30(24)35)38-32(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h2-17,21,28-29H,1,18-20,22-23H2,(H,33,35)/b24-21-/t28-,29+/m1/s1
InChIKeyOMLMILSEKHUKPH-YDWLBUCASA-N
MW524.69 g/mol
LogP5.92
Rot. Bonds8

About prop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 67750260) has the molecular formula C32H32N2O3S and a molecular weight of 524.69 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID67750260
Molecular FormulaC32H32N2O3S
Molecular Weight524.69 g/mol
Exact Mass524.21
IUPAC Nameprop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1/C=C1/CCNC1=O
InChIInChI=1S/C32H32N2O3S/c1-2-20-37-31(36)34-23-29(22-28(34)21-24-18-19-33-30(24)35)38-32(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h2-17,21,28-29H,1,18-20,22-23H2,(H,33,35)/b24-21-/t28-,29+/m1/s1
InChIKeyOMLMILSEKHUKPH-YDWLBUCASA-N
XLogP5.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 67750260) is prop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1/C=C1/CCNC1=O.
What is the InChIKey of prop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is OMLMILSEKHUKPH-YDWLBUCASA-N. The full InChI is InChI=1S/C32H32N2O3S/c1-2-20-37-31(36)34-23-29(22-28(34)21-24-18-19-33-30(24)35)38-32(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h2-17,21,28-29H,1,18-20,22-23H2,(H,33,35)/b24-21-/t28-,29+/m1/s1.
What are the key properties of prop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 524.69 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67750260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).