ethyl (2R,4S,5R)-4-benzoyl-3,3-bis(methylsulfanyl)-5-phenylpyrrolidine-2-carboxylate

C22H25NO3S2 — CID 15749662

IUPACethyl (2R,4S,5R)-4-benzoyl-3,3-bis(methylsulfanyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)C1(SC)SC
InChIInChI=1S/C22H25NO3S2/c1-4-26-21(25)20-22(27-2,28-3)17(19(24)16-13-9-6-10-14-16)18(23-20)15-11-7-5-8-12-15/h5-14,17-18,20,23H,4H2,1-3H3/t17-,18-,20+/m0/s1
InChIKeyRQUPYULWYBMTRP-CMKODMSKSA-N
MW415.58 g/mol
LogP4.18
Rot. Bonds7

About ethyl (2R,4S,5R)-4-benzoyl-3,3-bis(methylsulfanyl)-5-phenylpyrrolidine-2-carboxylate

ethyl (2R,4S,5R)-4-benzoyl-3,3-bis(methylsulfanyl)-5-phenylpyrrolidine-2-carboxylate (PubChem CID 15749662) has the molecular formula C22H25NO3S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is ethyl (2R,4S,5R)-4-benzoyl-3,3-bis(methylsulfanyl)-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S,5R)-4-benzoyl-3,3-bis(methylsulfanyl)-5-phenylpyrrolidine-2-carboxylate
PubChem CID15749662
Molecular FormulaC22H25NO3S2
Molecular Weight415.58 g/mol
Exact Mass415.13
IUPAC Nameethyl (2R,4S,5R)-4-benzoyl-3,3-bis(methylsulfanyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)C1(SC)SC
InChIInChI=1S/C22H25NO3S2/c1-4-26-21(25)20-22(27-2,28-3)17(19(24)16-13-9-6-10-14-16)18(23-20)15-11-7-5-8-12-15/h5-14,17-18,20,23H,4H2,1-3H3/t17-,18-,20+/m0/s1
InChIKeyRQUPYULWYBMTRP-CMKODMSKSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S,5R)-4-benzoyl-3,3-bis(methylsulfanyl)-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,4S,5R)-4-benzoyl-3,3-bis(methylsulfanyl)-5-phenylpyrrolidine-2-carboxylate (CID 15749662) is ethyl (2R,4S,5R)-4-benzoyl-3,3-bis(methylsulfanyl)-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,4S,5R)-4-benzoyl-3,3-bis(methylsulfanyl)-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,4S,5R)-4-benzoyl-3,3-bis(methylsulfanyl)-5-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)C1(SC)SC.
What is the InChIKey of ethyl (2R,4S,5R)-4-benzoyl-3,3-bis(methylsulfanyl)-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is RQUPYULWYBMTRP-CMKODMSKSA-N. The full InChI is InChI=1S/C22H25NO3S2/c1-4-26-21(25)20-22(27-2,28-3)17(19(24)16-13-9-6-10-14-16)18(23-20)15-11-7-5-8-12-15/h5-14,17-18,20,23H,4H2,1-3H3/t17-,18-,20+/m0/s1.
What are the key properties of ethyl (2R,4S,5R)-4-benzoyl-3,3-bis(methylsulfanyl)-5-phenylpyrrolidine-2-carboxylate?
ethyl (2R,4S,5R)-4-benzoyl-3,3-bis(methylsulfanyl)-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 415.58 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S,5R)-4-benzoyl-3,3-bis(methylsulfanyl)-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 15749662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).