1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate

C38H48N2O9 — CID 161056616

IUPAC1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(/C(O)=C2\CCN(Cc3ccccc3)C2=O)CC1.CCOC(=O)C1(C(=O)OCC)CC1.O=C1CCCN1Cc1ccccc1
InChIInChI=1S/C18H21NO4.C11H13NO.C9H14O4/c1-2-23-17(22)18(9-10-18)15(20)14-8-11-19(16(14)21)12-13-6-4-3-5-7-13;13-11-7-4-8-12(11)9-10-5-2-1-3-6-10;1-3-12-7(10)9(5-6-9)8(11)13-4-2/h3-7,20H,2,8-12H2,1H3;1-3,5-6H,4,7-9H2;3-6H2,1-2H3/b15-14-;;
InChIKeyUCVMJIWFOIOIPJ-GEKVWEGFSA-N
MW676.81 g/mol
LogP5.28
Rot. Bonds11

About 1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate

1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate (PubChem CID 161056616) has the molecular formula C38H48N2O9 and a molecular weight of 676.81 g/mol. Its IUPAC name is 1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate
PubChem CID161056616
Molecular FormulaC38H48N2O9
Molecular Weight676.81 g/mol
Exact Mass676.34
IUPAC Name1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(/C(O)=C2\CCN(Cc3ccccc3)C2=O)CC1.CCOC(=O)C1(C(=O)OCC)CC1.O=C1CCCN1Cc1ccccc1
InChIInChI=1S/C18H21NO4.C11H13NO.C9H14O4/c1-2-23-17(22)18(9-10-18)15(20)14-8-11-19(16(14)21)12-13-6-4-3-5-7-13;13-11-7-4-8-12(11)9-10-5-2-1-3-6-10;1-3-12-7(10)9(5-6-9)8(11)13-4-2/h3-7,20H,2,8-12H2,1H3;1-3,5-6H,4,7-9H2;3-6H2,1-2H3/b15-14-;;
InChIKeyUCVMJIWFOIOIPJ-GEKVWEGFSA-N
XLogP5.28
TPSA139.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-benzylpyrrolidin-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanol;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate;trichloroalumane
CID 157385882
1-benzylpyrrolidin-2-one;methyl formate
CID 143754063
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate
CID 15811875
ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate
CID 83854421
(3Z)-3-(1-anilinopropylidene)-1-benzylpyrrolidin-2-one
CID 143967483
ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
CID 15193205
diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate
CID 102257993
diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate
CID 177394633
ethyl 2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]benzoate
CID 28566722
ethyl 2-[1-benzyl-5-(hydroxymethyl)-6-oxo-2,3-dihydropyridin-4-yl]butanoate
CID 135010720
N'-benzyl-4-[(2-oxopyrrolidin-1-yl)methyl]-N'-phenylbenzohydrazide
CID 9206606

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate?
The IUPAC name of 1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate (CID 161056616) is 1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for 1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate?
The canonical SMILES for 1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate is CCOC(=O)C1(/C(O)=C2\CCN(Cc3ccccc3)C2=O)CC1.CCOC(=O)C1(C(=O)OCC)CC1.O=C1CCCN1Cc1ccccc1.
What is the InChIKey of 1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate?
The InChIKey is UCVMJIWFOIOIPJ-GEKVWEGFSA-N. The full InChI is InChI=1S/C18H21NO4.C11H13NO.C9H14O4/c1-2-23-17(22)18(9-10-18)15(20)14-8-11-19(16(14)21)12-13-6-4-3-5-7-13;13-11-7-4-8-12(11)9-10-5-2-1-3-6-10;1-3-12-7(10)9(5-6-9)8(11)13-4-2/h3-7,20H,2,8-12H2,1H3;1-3,5-6H,4,7-9H2;3-6H2,1-2H3/b15-14-;;.
What are the key properties of 1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate?
1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate has a molecular weight of 676.81 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 161056616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).