ethyl (2R,3R,5S)-3-[(1R)-1-hydroxybut-3-enyl]-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate

C24H29NO5S — CID 11974597

IUPACethyl (2R,3R,5S)-3-[(1R)-1-hydroxybut-3-enyl]-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
SMILESC=CC[C@@H](O)[C@@H]1C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OCC
InChIInChI=1S/C24H29NO5S/c1-4-9-22(26)20-16-21(18-10-7-6-8-11-18)25(23(20)24(27)30-5-2)31(28,29)19-14-12-17(3)13-15-19/h4,6-8,10-15,20-23,26H,1,5,9,16H2,2-3H3/t20-,21-,22+,23+/m0/s1
InChIKeyBQWWAAIXFLHZLR-MYDTUXCISA-N
MW443.57 g/mol
LogP3.62
Rot. Bonds8

About ethyl (2R,3R,5S)-3-[(1R)-1-hydroxybut-3-enyl]-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate

ethyl (2R,3R,5S)-3-[(1R)-1-hydroxybut-3-enyl]-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate (PubChem CID 11974597) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl (2R,3R,5S)-3-[(1R)-1-hydroxybut-3-enyl]-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,5S)-3-[(1R)-1-hydroxybut-3-enyl]-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
PubChem CID11974597
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Nameethyl (2R,3R,5S)-3-[(1R)-1-hydroxybut-3-enyl]-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
SMILESC=CC[C@@H](O)[C@@H]1C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OCC
InChIInChI=1S/C24H29NO5S/c1-4-9-22(26)20-16-21(18-10-7-6-8-11-18)25(23(20)24(27)30-5-2)31(28,29)19-14-12-17(3)13-15-19/h4,6-8,10-15,20-23,26H,1,5,9,16H2,2-3H3/t20-,21-,22+,23+/m0/s1
InChIKeyBQWWAAIXFLHZLR-MYDTUXCISA-N
XLogP3.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,5S)-3-[(1R)-1-hydroxybut-3-enyl]-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,3R,5S)-3-[(1R)-1-hydroxybut-3-enyl]-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate (CID 11974597) is ethyl (2R,3R,5S)-3-[(1R)-1-hydroxybut-3-enyl]-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,5S)-3-[(1R)-1-hydroxybut-3-enyl]-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,5S)-3-[(1R)-1-hydroxybut-3-enyl]-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate is C=CC[C@@H](O)[C@@H]1C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2R,3R,5S)-3-[(1R)-1-hydroxybut-3-enyl]-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is BQWWAAIXFLHZLR-MYDTUXCISA-N. The full InChI is InChI=1S/C24H29NO5S/c1-4-9-22(26)20-16-21(18-10-7-6-8-11-18)25(23(20)24(27)30-5-2)31(28,29)19-14-12-17(3)13-15-19/h4,6-8,10-15,20-23,26H,1,5,9,16H2,2-3H3/t20-,21-,22+,23+/m0/s1.
What are the key properties of ethyl (2R,3R,5S)-3-[(1R)-1-hydroxybut-3-enyl]-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate?
ethyl (2R,3R,5S)-3-[(1R)-1-hydroxybut-3-enyl]-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,5S)-3-[(1R)-1-hydroxybut-3-enyl]-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11974597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).