prop-2-enyl (2R,4S)-2-carbamoyl-2-methyl-4-tritylsulfanylpyrrolidine-1-carboxylate

C29H30N2O3S — CID 54040032

IUPACprop-2-enyl (2R,4S)-2-carbamoyl-2-methyl-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@]1(C)C(N)=O
InChIInChI=1S/C29H30N2O3S/c1-3-19-34-27(33)31-21-25(20-28(31,2)26(30)32)35-29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h3-18,25H,1,19-21H2,2H3,(H2,30,32)/t25-,28+/m0/s1
InChIKeyLLRAEHURIIGSRY-LBNVMWSVSA-N
MW486.64 g/mol
LogP5.35
Rot. Bonds8

About prop-2-enyl (2R,4S)-2-carbamoyl-2-methyl-4-tritylsulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2R,4S)-2-carbamoyl-2-methyl-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 54040032) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is prop-2-enyl (2R,4S)-2-carbamoyl-2-methyl-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4S)-2-carbamoyl-2-methyl-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID54040032
Molecular FormulaC29H30N2O3S
Molecular Weight486.64 g/mol
Exact Mass486.20
IUPAC Nameprop-2-enyl (2R,4S)-2-carbamoyl-2-methyl-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@]1(C)C(N)=O
InChIInChI=1S/C29H30N2O3S/c1-3-19-34-27(33)31-21-25(20-28(31,2)26(30)32)35-29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h3-18,25H,1,19-21H2,2H3,(H2,30,32)/t25-,28+/m0/s1
InChIKeyLLRAEHURIIGSRY-LBNVMWSVSA-N
XLogP5.35
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (2R,4S)-2-carbamoyl-2-methyl-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4S)-2-carbamoyl-2-methyl-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 54040032) is prop-2-enyl (2R,4S)-2-carbamoyl-2-methyl-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4S)-2-carbamoyl-2-methyl-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4S)-2-carbamoyl-2-methyl-4-tritylsulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@]1(C)C(N)=O.
What is the InChIKey of prop-2-enyl (2R,4S)-2-carbamoyl-2-methyl-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is LLRAEHURIIGSRY-LBNVMWSVSA-N. The full InChI is InChI=1S/C29H30N2O3S/c1-3-19-34-27(33)31-21-25(20-28(31,2)26(30)32)35-29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h3-18,25H,1,19-21H2,2H3,(H2,30,32)/t25-,28+/m0/s1.
What are the key properties of prop-2-enyl (2R,4S)-2-carbamoyl-2-methyl-4-tritylsulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2R,4S)-2-carbamoyl-2-methyl-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 486.64 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4S)-2-carbamoyl-2-methyl-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 54040032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).