ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate

C27H25NO4 — CID 102341017

IUPACethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1[C@@H](c2ccccc2)N(c2ccccc2)C(=O)[C@]1(O)c1ccccc1
InChIInChI=1S/C27H25NO4/c1-2-32-24(29)19-18-23-25(20-12-6-3-7-13-20)28(22-16-10-5-11-17-22)26(30)27(23,31)21-14-8-4-9-15-21/h3-19,23,25,31H,2H2,1H3/b19-18+/t23-,25-,27+/m1/s1
InChIKeyDKWMNBJRPLAKCT-MYFDSWCGSA-N
MW427.50 g/mol
LogP4.40
Rot. Bonds6

About ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate

ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate (PubChem CID 102341017) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate
PubChem CID102341017
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Nameethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1[C@@H](c2ccccc2)N(c2ccccc2)C(=O)[C@]1(O)c1ccccc1
InChIInChI=1S/C27H25NO4/c1-2-32-24(29)19-18-23-25(20-12-6-3-7-13-20)28(22-16-10-5-11-17-22)26(30)27(23,31)21-14-8-4-9-15-21/h3-19,23,25,31H,2H2,1H3/b19-18+/t23-,25-,27+/m1/s1
InChIKeyDKWMNBJRPLAKCT-MYFDSWCGSA-N
XLogP4.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate (CID 102341017) is ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1[C@@H](c2ccccc2)N(c2ccccc2)C(=O)[C@]1(O)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate?
The InChIKey is DKWMNBJRPLAKCT-MYFDSWCGSA-N. The full InChI is InChI=1S/C27H25NO4/c1-2-32-24(29)19-18-23-25(20-12-6-3-7-13-20)28(22-16-10-5-11-17-22)26(30)27(23,31)21-14-8-4-9-15-21/h3-19,23,25,31H,2H2,1H3/b19-18+/t23-,25-,27+/m1/s1.
What are the key properties of ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate?
ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate has a molecular weight of 427.50 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate is sourced from PubChem (CID 102341017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).