ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-methyl-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate

C29H28ClNO3 — CID 101476105

IUPACethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-methyl-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)/C=C/c2ccccc2)[C@]1(C)c1ccccc1
InChIInChI=1S/C29H28ClNO3/c1-3-34-28(33)27-29(2,22-12-8-5-9-13-22)25(24(32)19-14-20-10-6-4-7-11-20)26(31-27)21-15-17-23(30)18-16-21/h4-19,25-27,31H,3H2,1-2H3/b19-14+/t25-,26+,27-,29+/m1/s1
InChIKeyTVBARPSJGTVMQT-JXAUITTGSA-N
MW474.00 g/mol
LogP5.77
Rot. Bonds7

About ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-methyl-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate

ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-methyl-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 101476105) has the molecular formula C29H28ClNO3 and a molecular weight of 474.00 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-methyl-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-methyl-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID101476105
Molecular FormulaC29H28ClNO3
Molecular Weight474.00 g/mol
Exact Mass473.18
IUPAC Nameethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-methyl-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)/C=C/c2ccccc2)[C@]1(C)c1ccccc1
InChIInChI=1S/C29H28ClNO3/c1-3-34-28(33)27-29(2,22-12-8-5-9-13-22)25(24(32)19-14-20-10-6-4-7-11-20)26(31-27)21-15-17-23(30)18-16-21/h4-19,25-27,31H,3H2,1-2H3/b19-14+/t25-,26+,27-,29+/m1/s1
InChIKeyTVBARPSJGTVMQT-JXAUITTGSA-N
XLogP5.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 55.77
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 (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-methyl-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-methyl-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate (CID 101476105) is ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-methyl-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-methyl-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-methyl-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1N[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)/C=C/c2ccccc2)[C@]1(C)c1ccccc1.
What is the InChIKey of ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-methyl-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is TVBARPSJGTVMQT-JXAUITTGSA-N. The full InChI is InChI=1S/C29H28ClNO3/c1-3-34-28(33)27-29(2,22-12-8-5-9-13-22)25(24(32)19-14-20-10-6-4-7-11-20)26(31-27)21-15-17-23(30)18-16-21/h4-19,25-27,31H,3H2,1-2H3/b19-14+/t25-,26+,27-,29+/m1/s1.
What are the key properties of ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-methyl-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate?
ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-methyl-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 474.00 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-methyl-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 101476105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).