ethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate

C21H29NO4 — CID 145438173

IUPACethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)/C=C/Cc1ccccc1CN1C[C@@H](C)[C@H](C(=O)OCC)C1
InChIInChI=1S/C21H29NO4/c1-4-25-20(23)12-8-11-17-9-6-7-10-18(17)14-22-13-16(3)19(15-22)21(24)26-5-2/h6-10,12,16,19H,4-5,11,13-15H2,1-3H3/b12-8+/t16-,19-/m1/s1
InChIKeyJALJPZSSJJEODK-BTORSOPLSA-N
MW359.47 g/mol
LogP2.98
Rot. Bonds8

About ethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate

ethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate (PubChem CID 145438173) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate
PubChem CID145438173
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nameethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)/C=C/Cc1ccccc1CN1C[C@@H](C)[C@H](C(=O)OCC)C1
InChIInChI=1S/C21H29NO4/c1-4-25-20(23)12-8-11-17-9-6-7-10-18(17)14-22-13-16(3)19(15-22)21(24)26-5-2/h6-10,12,16,19H,4-5,11,13-15H2,1-3H3/b12-8+/t16-,19-/m1/s1
InChIKeyJALJPZSSJJEODK-BTORSOPLSA-N
XLogP2.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
ethyl (E)-4-(2-fluorophenyl)but-2-enoate
CID 67059339
benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 86678243
ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
CID 80549043
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate
CID 107113533
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
(3S,4S)-4-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide
CID 128982987
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
ethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate
CID 68984937
ethyl (E)-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoate
CID 80549810
(3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122120797

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate (CID 145438173) is ethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate is CCOC(=O)/C=C/Cc1ccccc1CN1C[C@@H](C)[C@H](C(=O)OCC)C1.
What is the InChIKey of ethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate?
The InChIKey is JALJPZSSJJEODK-BTORSOPLSA-N. The full InChI is InChI=1S/C21H29NO4/c1-4-25-20(23)12-8-11-17-9-6-7-10-18(17)14-22-13-16(3)19(15-22)21(24)26-5-2/h6-10,12,16,19H,4-5,11,13-15H2,1-3H3/b12-8+/t16-,19-/m1/s1.
What are the key properties of ethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate?
ethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 145438173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).