dodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

C70H104N4O12 — CID 159131619

IUPACdodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCCCCCCCCCCCCN1CC(C(=O)OCC)CC1=O.CCCCCCCCCCCCOC(=O)C1CC(=O)N(Cc2ccccc2)C1.COC(=O)C1CC(=O)N(CCc2ccccc2)C1.COC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C24H37NO3.C19H35NO3.C14H17NO3.C13H15NO3/c1-2-3-4-5-6-7-8-9-10-14-17-28-24(27)22-18-23(26)25(20-22)19-21-15-12-11-13-16-21;1-3-5-6-7-8-9-10-11-12-13-14-20-16-17(15-18(20)21)19(22)23-4-2;1-18-14(17)12-9-13(16)15(10-12)8-7-11-5-3-2-4-6-11;1-17-13(16)11-7-12(15)14(9-11)8-10-5-3-2-4-6-10/h11-13,15-16,22H,2-10,14,17-20H2,1H3;17H,3-16H2,1-2H3;2-6,12H,7-10H2,1H3;2-6,11H,7-9H2,1H3
InChIKeyKGYVKDHLGAUSPP-UHFFFAOYSA-N
MW1193.62 g/mol
LogP12.28
Rot. Bonds34

About dodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

dodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 159131619) has the molecular formula C70H104N4O12 and a molecular weight of 1193.62 g/mol. Its IUPAC name is dodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namedodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID159131619
Molecular FormulaC70H104N4O12
Molecular Weight1193.62 g/mol
Exact Mass1192.77
IUPAC Namedodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCCCCCCCCCCCCN1CC(C(=O)OCC)CC1=O.CCCCCCCCCCCCOC(=O)C1CC(=O)N(Cc2ccccc2)C1.COC(=O)C1CC(=O)N(CCc2ccccc2)C1.COC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C24H37NO3.C19H35NO3.C14H17NO3.C13H15NO3/c1-2-3-4-5-6-7-8-9-10-14-17-28-24(27)22-18-23(26)25(20-22)19-21-15-12-11-13-16-21;1-3-5-6-7-8-9-10-11-12-13-14-20-16-17(15-18(20)21)19(22)23-4-2;1-18-14(17)12-9-13(16)15(10-12)8-7-11-5-3-2-4-6-11;1-17-13(16)11-7-12(15)14(9-11)8-10-5-3-2-4-6-10/h11-13,15-16,22H,2-10,14,17-20H2,1H3;17H,3-16H2,1-2H3;2-6,12H,7-10H2,1H3;2-6,11H,7-9H2,1H3
InChIKeyKGYVKDHLGAUSPP-UHFFFAOYSA-N
XLogP12.28
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.62
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate with MolForge

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Related Compounds

octyl 1-octyl-5-oxopyrrolidine-3-carboxylate
CID 59359662
methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693211
[2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7729167
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422
(2-amino-2-oxoethyl) (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898644
2-(1,3-dioxoisoindol-2-yl)ethyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898647
5-oxo-N-pentyl-1-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113185311
butyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate
CID 139418679
methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693910
[2-(tert-butylamino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898524
[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898522
phenacyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 47004107

Frequently Asked Questions

What is the IUPAC name of dodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of dodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (CID 159131619) is dodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for dodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for dodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is CCCCCCCCCCCCN1CC(C(=O)OCC)CC1=O.CCCCCCCCCCCCOC(=O)C1CC(=O)N(Cc2ccccc2)C1.COC(=O)C1CC(=O)N(CCc2ccccc2)C1.COC(=O)C1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of dodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is KGYVKDHLGAUSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3.C19H35NO3.C14H17NO3.C13H15NO3/c1-2-3-4-5-6-7-8-9-10-14-17-28-24(27)22-18-23(26)25(20-22)19-21-15-12-11-13-16-21;1-3-5-6-7-8-9-10-11-12-13-14-20-16-17(15-18(20)21)19(22)23-4-2;1-18-14(17)12-9-13(16)15(10-12)8-7-11-5-3-2-4-6-11;1-17-13(16)11-7-12(15)14(9-11)8-10-5-3-2-4-6-10/h11-13,15-16,22H,2-10,14,17-20H2,1H3;17H,3-16H2,1-2H3;2-6,12H,7-10H2,1H3;2-6,11H,7-9H2,1H3.
What are the key properties of dodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
dodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 1193.62 g/mol, XLogP of 12.28, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 159131619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).