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

C27H24ClNO3 — CID 46198162

IUPACmethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H24ClNO3/c1-32-27(31)26-23(19-10-6-3-7-11-19)24(22(30)17-12-18-8-4-2-5-9-18)25(29-26)20-13-15-21(28)16-14-20/h2-17,23-26,29H,1H3/b17-12+/t23-,24-,25-,26-/m0/s1
InChIKeyOZUGLCFAIHINMI-TYAJCDGESA-N
MW445.95 g/mol
LogP5.21
Rot. Bonds6

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

methyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 46198162) has the molecular formula C27H24ClNO3 and a molecular weight of 445.95 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID46198162
Molecular FormulaC27H24ClNO3
Molecular Weight445.95 g/mol
Exact Mass445.14
IUPAC Namemethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H24ClNO3/c1-32-27(31)26-23(19-10-6-3-7-11-19)24(22(30)17-12-18-8-4-2-5-9-18)25(29-26)20-13-15-21(28)16-14-20/h2-17,23-26,29H,1H3/b17-12+/t23-,24-,25-,26-/m0/s1
InChIKeyOZUGLCFAIHINMI-TYAJCDGESA-N
XLogP5.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.21
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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Related Compounds

methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 132530449
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-chlorophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957507
methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959643
methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959645
methyl (2S,3R,4R,5R)-4-(4-chlorobenzoyl)-3-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962805
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962806
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962807
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962808
methyl (2S,3R,4R,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2,3-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 139125937
methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 14062331
trimethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 11631763
4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate
CID 12174176

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate (CID 46198162) is methyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is OZUGLCFAIHINMI-TYAJCDGESA-N. The full InChI is InChI=1S/C27H24ClNO3/c1-32-27(31)26-23(19-10-6-3-7-11-19)24(22(30)17-12-18-8-4-2-5-9-18)25(29-26)20-13-15-21(28)16-14-20/h2-17,23-26,29H,1H3/b17-12+/t23-,24-,25-,26-/m0/s1.
What are the key properties of methyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate?
methyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 445.95 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 46198162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).