dimethyl (2S,3S,4R,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3,4-dicarboxylate

C19H23NO6 — CID 15205675

IUPACdimethyl (2S,3S,4R,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3,4-dicarboxylate
SMILESCCOC(=O)/C=C/[C@@H]1N[C@H](c2ccccc2)[C@H](C(=O)OC)[C@@H]1C(=O)OC
InChIInChI=1S/C19H23NO6/c1-4-26-14(21)11-10-13-15(18(22)24-2)16(19(23)25-3)17(20-13)12-8-6-5-7-9-12/h5-11,13,15-17,20H,4H2,1-3H3/b11-10+/t13-,15+,16+,17+/m0/s1
InChIKeyDSKBBECTKSVXSU-CZTXFHCASA-N
MW361.39 g/mol
LogP1.40
Rot. Bonds6

About dimethyl (2S,3S,4R,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3,4-dicarboxylate

dimethyl (2S,3S,4R,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3,4-dicarboxylate (PubChem CID 15205675) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is dimethyl (2S,3S,4R,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S,4R,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3,4-dicarboxylate
PubChem CID15205675
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Namedimethyl (2S,3S,4R,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3,4-dicarboxylate
SMILESCCOC(=O)/C=C/[C@@H]1N[C@H](c2ccccc2)[C@H](C(=O)OC)[C@@H]1C(=O)OC
InChIInChI=1S/C19H23NO6/c1-4-26-14(21)11-10-13-15(18(22)24-2)16(19(23)25-3)17(20-13)12-8-6-5-7-9-12/h5-11,13,15-17,20H,4H2,1-3H3/b11-10+/t13-,15+,16+,17+/m0/s1
InChIKeyDSKBBECTKSVXSU-CZTXFHCASA-N
XLogP1.40
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-N-benzyl-4-methylene-2-octyl-5-oxo-tetrahydrofuran-3-carboxamide
CID 6482233
ethyl (2R,3S,4R)-3-fluoro-2,4-diphenylpyrrolidine-3-carboxylate
CID 134941635
propan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 6485994
cis-2-Phenyl-pyrrolidine-3-carboxylic acid methyl ester
CID 12955150
ethyl 2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 74429769
ethyl 2-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 156831264
methyl (6S)-6-(benzylamino)cyclohexene-1-carboxylate
CID 16061547
Diethyl 4,6-dimethyl-2-phenyl-1,2-dihydro-3,5-pyridinedicarboxylate
CID 45036229
tert-butyl (E)-3-[(3-ethoxy-3-oxo-1-phenylpropyl)amino]but-2-enoate
CID 101194893
2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 101464485
4-(ethoxycarbonyl)-5-phenyl-3,3,5-trimethyl-pyrroline-N-oxide
CID 129655848
e-t-Butyl 2-[(allylamino)(phenyl)methyl]but-2-enoate
CID 129843887

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S,4R,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3,4-dicarboxylate?
The IUPAC name of dimethyl (2S,3S,4R,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3,4-dicarboxylate (CID 15205675) is dimethyl (2S,3S,4R,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S,4R,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S,4R,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3,4-dicarboxylate is CCOC(=O)/C=C/[C@@H]1N[C@H](c2ccccc2)[C@H](C(=O)OC)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (2S,3S,4R,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3,4-dicarboxylate?
The InChIKey is DSKBBECTKSVXSU-CZTXFHCASA-N. The full InChI is InChI=1S/C19H23NO6/c1-4-26-14(21)11-10-13-15(18(22)24-2)16(19(23)25-3)17(20-13)12-8-6-5-7-9-12/h5-11,13,15-17,20H,4H2,1-3H3/b11-10+/t13-,15+,16+,17+/m0/s1.
What are the key properties of dimethyl (2S,3S,4R,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3,4-dicarboxylate?
dimethyl (2S,3S,4R,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3,4-dicarboxylate has a molecular weight of 361.39 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S,4R,5S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 15205675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).