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

C19H23NO3 — CID 10903091

IUPACmethyl (2S,4R,5S)-4-benzyl-1-prop-2-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CC[C@H]1[C@H](Cc2ccccc2)C[C@@H](C(=O)OC)N1C(=O)C=C
InChIInChI=1S/C19H23NO3/c1-4-9-16-15(12-14-10-7-6-8-11-14)13-17(19(22)23-3)20(16)18(21)5-2/h4-8,10-11,15-17H,1-2,9,12-13H2,3H3/t15-,16+,17+/m1/s1
InChIKeyOYVCPHDPHHZZAQ-IKGGRYGDSA-N
MW313.40 g/mol
LogP2.75
Rot. Bonds6

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

methyl (2S,4R,5S)-4-benzyl-1-prop-2-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate (PubChem CID 10903091) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl (2S,4R,5S)-4-benzyl-1-prop-2-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5S)-4-benzyl-1-prop-2-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate
PubChem CID10903091
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namemethyl (2S,4R,5S)-4-benzyl-1-prop-2-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CC[C@H]1[C@H](Cc2ccccc2)C[C@@H](C(=O)OC)N1C(=O)C=C
InChIInChI=1S/C19H23NO3/c1-4-9-16-15(12-14-10-7-6-8-11-14)13-17(19(22)23-3)20(16)18(21)5-2/h4-8,10-11,15-17H,1-2,9,12-13H2,3H3/t15-,16+,17+/m1/s1
InChIKeyOYVCPHDPHHZZAQ-IKGGRYGDSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate
CID 11077935
methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate
CID 166418821
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
1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11460327
1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 11143566
methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate
CID 11130068
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5S)-4-benzyl-1-prop-2-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R,5S)-4-benzyl-1-prop-2-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate (CID 10903091) is methyl (2S,4R,5S)-4-benzyl-1-prop-2-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5S)-4-benzyl-1-prop-2-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5S)-4-benzyl-1-prop-2-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate is C=CC[C@H]1[C@H](Cc2ccccc2)C[C@@H](C(=O)OC)N1C(=O)C=C.
What is the InChIKey of methyl (2S,4R,5S)-4-benzyl-1-prop-2-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate?
The InChIKey is OYVCPHDPHHZZAQ-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H23NO3/c1-4-9-16-15(12-14-10-7-6-8-11-14)13-17(19(22)23-3)20(16)18(21)5-2/h4-8,10-11,15-17H,1-2,9,12-13H2,3H3/t15-,16+,17+/m1/s1.
What are the key properties of methyl (2S,4R,5S)-4-benzyl-1-prop-2-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate?
methyl (2S,4R,5S)-4-benzyl-1-prop-2-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 2.75, 6 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-prop-2-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10903091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).