(3R)-3-ethoxycarbonyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R,4R)-4-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate

C59H72N4O15 — CID 159037253

IUPAC(3R)-3-ethoxycarbonyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R,4R)-4-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@]1(C(=O)O)CC(=O)N([C@@H](C)c2ccccc2)C1.COC(=O)[C@@H]1CC(=O)N([C@@H](C)c2ccccc2)C1.COC(=O)[C@H]1CN([C@@H](C)c2ccccc2)C(=O)[C@@H]1C.COC(=O)[C@H]1CN([C@@H](C)c2ccccc2)C(=O)[C@@H]1O
InChIInChI=1S/C16H19NO5.C15H19NO3.C14H17NO4.C14H17NO3/c1-3-22-15(21)16(14(19)20)9-13(18)17(10-16)11(2)12-7-5-4-6-8-12;1-10-13(15(18)19-3)9-16(14(10)17)11(2)12-7-5-4-6-8-12;1-9(10-6-4-3-5-7-10)15-8-11(14(18)19-2)12(16)13(15)17;1-10(11-6-4-3-5-7-11)15-9-12(8-13(15)16)14(17)18-2/h4-8,11H,3,9-10H2,1-2H3,(H,19,20);4-8,10-11,13H,9H2,1-3H3;3-7,9,11-12,16H,8H2,1-2H3;3-7,10,12H,8-9H2,1-2H3/t11-,16+;10-,11+,13+;9-,11-,12+;10-,12+/m0100/s1
InChIKeyJVPKOZNGPPBGAE-UHSVLJAZSA-N
MW1077.24 g/mol
LogP6.14
Rot. Bonds14

About (3R)-3-ethoxycarbonyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R,4R)-4-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate

(3R)-3-ethoxycarbonyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R,4R)-4-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 159037253) has the molecular formula C59H72N4O15 and a molecular weight of 1077.24 g/mol. Its IUPAC name is (3R)-3-ethoxycarbonyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R,4R)-4-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3R)-3-ethoxycarbonyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R,4R)-4-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID159037253
Molecular FormulaC59H72N4O15
Molecular Weight1077.24 g/mol
Exact Mass1076.50
IUPAC Name(3R)-3-ethoxycarbonyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R,4R)-4-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@]1(C(=O)O)CC(=O)N([C@@H](C)c2ccccc2)C1.COC(=O)[C@@H]1CC(=O)N([C@@H](C)c2ccccc2)C1.COC(=O)[C@H]1CN([C@@H](C)c2ccccc2)C(=O)[C@@H]1C.COC(=O)[C@H]1CN([C@@H](C)c2ccccc2)C(=O)[C@@H]1O
InChIInChI=1S/C16H19NO5.C15H19NO3.C14H17NO4.C14H17NO3/c1-3-22-15(21)16(14(19)20)9-13(18)17(10-16)11(2)12-7-5-4-6-8-12;1-10-13(15(18)19-3)9-16(14(10)17)11(2)12-7-5-4-6-8-12;1-9(10-6-4-3-5-7-10)15-8-11(14(18)19-2)12(16)13(15)17;1-10(11-6-4-3-5-7-11)15-9-12(8-13(15)16)14(17)18-2/h4-8,11H,3,9-10H2,1-2H3,(H,19,20);4-8,10-11,13H,9H2,1-3H3;3-7,9,11-12,16H,8H2,1-2H3;3-7,10,12H,8-9H2,1-2H3/t11-,16+;10-,11+,13+;9-,11-,12+;10-,12+/m0100/s1
InChIKeyJVPKOZNGPPBGAE-UHSVLJAZSA-N
XLogP6.14
TPSA243.97 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.24
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3R)-3-ethoxycarbonyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R,4R)-4-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 69172643
ethyl 3-oxo-3-[5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]propanoate
CID 10357607
ethyl 1-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate
CID 54531199
methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate
CID 168692656
4-(5-methoxy-2-methylpiperidine-1-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one
CID 166249196
(2R)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-2-phenylacetic acid
CID 168692814
methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692611
methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692613
ethyl 4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 84899004
3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoic acid
CID 168692745
methyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate
CID 167921218
(3,5-dimethylphenyl) (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 9057026

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethoxycarbonyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R,4R)-4-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of (3R)-3-ethoxycarbonyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R,4R)-4-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 159037253) is (3R)-3-ethoxycarbonyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R,4R)-4-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for (3R)-3-ethoxycarbonyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R,4R)-4-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for (3R)-3-ethoxycarbonyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R,4R)-4-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate is CCOC(=O)[C@]1(C(=O)O)CC(=O)N([C@@H](C)c2ccccc2)C1.COC(=O)[C@@H]1CC(=O)N([C@@H](C)c2ccccc2)C1.COC(=O)[C@H]1CN([C@@H](C)c2ccccc2)C(=O)[C@@H]1C.COC(=O)[C@H]1CN([C@@H](C)c2ccccc2)C(=O)[C@@H]1O.
What is the InChIKey of (3R)-3-ethoxycarbonyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R,4R)-4-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is JVPKOZNGPPBGAE-UHSVLJAZSA-N. The full InChI is InChI=1S/C16H19NO5.C15H19NO3.C14H17NO4.C14H17NO3/c1-3-22-15(21)16(14(19)20)9-13(18)17(10-16)11(2)12-7-5-4-6-8-12;1-10-13(15(18)19-3)9-16(14(10)17)11(2)12-7-5-4-6-8-12;1-9(10-6-4-3-5-7-10)15-8-11(14(18)19-2)12(16)13(15)17;1-10(11-6-4-3-5-7-11)15-9-12(8-13(15)16)14(17)18-2/h4-8,11H,3,9-10H2,1-2H3,(H,19,20);4-8,10-11,13H,9H2,1-3H3;3-7,9,11-12,16H,8H2,1-2H3;3-7,10,12H,8-9H2,1-2H3/t11-,16+;10-,11+,13+;9-,11-,12+;10-,12+/m0100/s1.
What are the key properties of (3R)-3-ethoxycarbonyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R,4R)-4-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
(3R)-3-ethoxycarbonyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R,4R)-4-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 1077.24 g/mol, XLogP of 6.14, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethoxycarbonyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R,4R)-4-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 159037253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).