methyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate

C20H25NO3 — CID 11077935

IUPACmethyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CCC(=O)N1[C@H](C(=O)OC)C[C@@H](Cc2ccccc2)[C@@H]1CC=C
InChIInChI=1S/C20H25NO3/c1-4-9-17-16(13-15-11-7-6-8-12-15)14-18(20(23)24-3)21(17)19(22)10-5-2/h4-8,11-12,16-18H,1-2,9-10,13-14H2,3H3/t16-,17+,18+/m1/s1
InChIKeyVZGLMTJHRHAULC-SQNIBIBYSA-N
MW327.42 g/mol
LogP3.14
Rot. Bonds7

About methyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate

methyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate (PubChem CID 11077935) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate
PubChem CID11077935
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namemethyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CCC(=O)N1[C@H](C(=O)OC)C[C@@H](Cc2ccccc2)[C@@H]1CC=C
InChIInChI=1S/C20H25NO3/c1-4-9-17-16(13-15-11-7-6-8-12-15)14-18(20(23)24-3)21(17)19(22)10-5-2/h4-8,11-12,16-18H,1-2,9-10,13-14H2,3H3/t16-,17+,18+/m1/s1
InChIKeyVZGLMTJHRHAULC-SQNIBIBYSA-N
XLogP3.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4R,5S)-4-benzyl-1-prop-2-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate
CID 10903091
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
methyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate
CID 11140801
1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate
CID 135009292
methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate
CID 15432229
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate
CID 11130068
1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11460327
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate
CID 11661911
1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 11143566

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate (CID 11077935) is methyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate is C=CCC(=O)N1[C@H](C(=O)OC)C[C@@H](Cc2ccccc2)[C@@H]1CC=C.
What is the InChIKey of methyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate?
The InChIKey is VZGLMTJHRHAULC-SQNIBIBYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-4-9-17-16(13-15-11-7-6-8-12-15)14-18(20(23)24-3)21(17)19(22)10-5-2/h4-8,11-12,16-18H,1-2,9-10,13-14H2,3H3/t16-,17+,18+/m1/s1.
What are the key properties of methyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate?
methyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11077935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).