prop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate

C21H22N2O4S — CID 10992999

IUPACprop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(=O)c2ccccc2)C[C@H]1[C@@H](O)c1ccncc1
InChIInChI=1S/C21H22N2O4S/c1-2-12-27-21(26)23-14-17(28-20(25)16-6-4-3-5-7-16)13-18(23)19(24)15-8-10-22-11-9-15/h2-11,17-19,24H,1,12-14H2/t17-,18-,19-/m0/s1
InChIKeyLHJZDDRVNCBVMJ-FHWLQOOXSA-N
MW398.48 g/mol
LogP3.45
Rot. Bonds6

About prop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 10992999) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID10992999
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameprop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(=O)c2ccccc2)C[C@H]1[C@@H](O)c1ccncc1
InChIInChI=1S/C21H22N2O4S/c1-2-12-27-21(26)23-14-17(28-20(25)16-6-4-3-5-7-16)13-18(23)19(24)15-8-10-22-11-9-15/h2-11,17-19,24H,1,12-14H2/t17-,18-,19-/m0/s1
InChIKeyLHJZDDRVNCBVMJ-FHWLQOOXSA-N
XLogP3.45
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate
CID 57258433
prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate
CID 86756324
prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate
CID 57246556
prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 139709267
prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 86750461
methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
CID 123354705
prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57237021
prop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 56600463
prop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 67750260
prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10649820
prop-2-enyl (2S,4S)-2-[(pyrrolidine-1-carbothioylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11592252
2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
CID 19906189

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate (CID 10992999) is prop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(=O)c2ccccc2)C[C@H]1[C@@H](O)c1ccncc1.
What is the InChIKey of prop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is LHJZDDRVNCBVMJ-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-2-12-27-21(26)23-14-17(28-20(25)16-6-4-3-5-7-16)13-18(23)19(24)15-8-10-22-11-9-15/h2-11,17-19,24H,1,12-14H2/t17-,18-,19-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10992999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).