dimethyl (E)-2-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-3-[(1S)-1-phenylprop-2-enyl]but-2-enedioate

C24H33NO5 — CID 134846518

IUPACdimethyl (E)-2-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-3-[(1S)-1-phenylprop-2-enyl]but-2-enedioate
SMILESC=C[C@H](/C(C(=O)OC)=C(/C(=O)OC)N1CCC[C@H]1COC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H33NO5/c1-7-19(17-12-9-8-10-13-17)20(22(26)28-5)21(23(27)29-6)25-15-11-14-18(25)16-30-24(2,3)4/h7-10,12-13,18-19H,1,11,14-16H2,2-6H3/b21-20+/t18-,19-/m0/s1
InChIKeyHGUXYDODABUNQF-SXMUIAOJSA-N
MW415.53 g/mol
LogP3.84
Rot. Bonds8

About dimethyl (E)-2-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-3-[(1S)-1-phenylprop-2-enyl]but-2-enedioate

dimethyl (E)-2-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-3-[(1S)-1-phenylprop-2-enyl]but-2-enedioate (PubChem CID 134846518) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is dimethyl (E)-2-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-3-[(1S)-1-phenylprop-2-enyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-3-[(1S)-1-phenylprop-2-enyl]but-2-enedioate
PubChem CID134846518
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Namedimethyl (E)-2-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-3-[(1S)-1-phenylprop-2-enyl]but-2-enedioate
SMILESC=C[C@H](/C(C(=O)OC)=C(/C(=O)OC)N1CCC[C@H]1COC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H33NO5/c1-7-19(17-12-9-8-10-13-17)20(22(26)28-5)21(23(27)29-6)25-15-11-14-18(25)16-30-24(2,3)4/h7-10,12-13,18-19H,1,11,14-16H2,2-6H3/b21-20+/t18-,19-/m0/s1
InChIKeyHGUXYDODABUNQF-SXMUIAOJSA-N
XLogP3.84
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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1-tert-Butyl 2-methyl cis-3-phenylpyrrolidine-1,2-dicarboxylate
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tert-butyl (5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate
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1-O-tert-butyl 2-O-methyl (2S,3R)-3-phenylpyrrolidine-1,2-dicarboxylate
CID 102049538
Ethyl 4-oxo-5-phenyl-2-(pyrrolidin-1-yl)cyclopent-1-enoate
CID 129837761
tert-butyl (E)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
CID 134838601
tert-butyl (2S,3S,5R)-2-(2-methylprop-2-enyl)-5-[(2R)-5-oxo-2H-furan-2-yl]-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate
CID 134848207

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-3-[(1S)-1-phenylprop-2-enyl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-3-[(1S)-1-phenylprop-2-enyl]but-2-enedioate (CID 134846518) is dimethyl (E)-2-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-3-[(1S)-1-phenylprop-2-enyl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-3-[(1S)-1-phenylprop-2-enyl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-3-[(1S)-1-phenylprop-2-enyl]but-2-enedioate is C=C[C@H](/C(C(=O)OC)=C(/C(=O)OC)N1CCC[C@H]1COC(C)(C)C)c1ccccc1.
What is the InChIKey of dimethyl (E)-2-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-3-[(1S)-1-phenylprop-2-enyl]but-2-enedioate?
The InChIKey is HGUXYDODABUNQF-SXMUIAOJSA-N. The full InChI is InChI=1S/C24H33NO5/c1-7-19(17-12-9-8-10-13-17)20(22(26)28-5)21(23(27)29-6)25-15-11-14-18(25)16-30-24(2,3)4/h7-10,12-13,18-19H,1,11,14-16H2,2-6H3/b21-20+/t18-,19-/m0/s1.
What are the key properties of dimethyl (E)-2-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-3-[(1S)-1-phenylprop-2-enyl]but-2-enedioate?
dimethyl (E)-2-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-3-[(1S)-1-phenylprop-2-enyl]but-2-enedioate has a molecular weight of 415.53 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-3-[(1S)-1-phenylprop-2-enyl]but-2-enedioate is sourced from PubChem (CID 134846518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).