butyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate

C73H131N5O15 — CID 159579815

IUPACbutyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate
SMILESCCCCC(CC)COC(=O)C1CC(=O)N(CC)C1.CCCCCCCCOC(=O)C1CC(=O)N(CCCCC)C1.CCCCCCN1CC(C(=O)OCCCC)CC1=O.CCCCCN1CC(C(=O)OC)CC1=O.CCCCOC(=O)C1CC(=O)N(CCC(C)C)C1
InChIInChI=1S/C18H33NO3.2C15H27NO3.C14H25NO3.C11H19NO3/c1-3-5-7-8-9-11-13-22-18(21)16-14-17(20)19(15-16)12-10-6-4-2;1-4-7-8-12(5-2)11-19-15(18)13-9-14(17)16(6-3)10-13;1-3-5-7-8-9-16-12-13(11-14(16)17)15(18)19-10-6-4-2;1-4-5-8-18-14(17)12-9-13(16)15(10-12)7-6-11(2)3;1-3-4-5-6-12-8-9(7-10(12)13)11(14)15-2/h16H,3-15H2,1-2H3;12-13H,4-11H2,1-3H3;13H,3-12H2,1-2H3;11-12H,4-10H2,1-3H3;9H,3-8H2,1-2H3
InChIKeyMIWILCLATCRYLL-UHFFFAOYSA-N
MW1318.87 g/mol
LogP12.72
Rot. Bonds41

About butyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate

butyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate (PubChem CID 159579815) has the molecular formula C73H131N5O15 and a molecular weight of 1318.87 g/mol. Its IUPAC name is butyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate
PubChem CID159579815
Molecular FormulaC73H131N5O15
Molecular Weight1318.87 g/mol
Exact Mass1317.96
IUPAC Namebutyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate
SMILESCCCCC(CC)COC(=O)C1CC(=O)N(CC)C1.CCCCCCCCOC(=O)C1CC(=O)N(CCCCC)C1.CCCCCCN1CC(C(=O)OCCCC)CC1=O.CCCCCN1CC(C(=O)OC)CC1=O.CCCCOC(=O)C1CC(=O)N(CCC(C)C)C1
InChIInChI=1S/C18H33NO3.2C15H27NO3.C14H25NO3.C11H19NO3/c1-3-5-7-8-9-11-13-22-18(21)16-14-17(20)19(15-16)12-10-6-4-2;1-4-7-8-12(5-2)11-19-15(18)13-9-14(17)16(6-3)10-13;1-3-5-7-8-9-16-12-13(11-14(16)17)15(18)19-10-6-4-2;1-4-5-8-18-14(17)12-9-13(16)15(10-12)7-6-11(2)3;1-3-4-5-6-12-8-9(7-10(12)13)11(14)15-2/h16H,3-15H2,1-2H3;12-13H,4-11H2,1-3H3;13H,3-12H2,1-2H3;11-12H,4-10H2,1-3H3;9H,3-8H2,1-2H3
InChIKeyMIWILCLATCRYLL-UHFFFAOYSA-N
XLogP12.72
TPSA233.05 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds41
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.87
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze butyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate with MolForge

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Related Compounds

octyl 1-octyl-5-oxopyrrolidine-3-carboxylate
CID 59359662
2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate
CID 54759486
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422
butyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate
CID 139418679
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
propan-2-yl 1-decyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-nonyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 5-oxo-1-undecylpyrrolidine-3-carboxylate
CID 160622792
methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate
CID 168694101
1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
CID 66984438
1-tert-butyl-5-oxopyrrolidine-3-carboxamide;1-[3-(2-ethylhexoxy)propyl]-5-oxopyrrolidine-3-carboxamide;1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide;1-(7-methyloctyl)-5-oxopyrrolidine-3-carboxamide;5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide
CID 159469274
butyl 1-prop-2-enoylpiperidine-4-carboxylate;2-ethylhexyl 1-prop-2-enoylpiperidine-4-carboxylate;ethyl 1-prop-2-enoylpiperidine-4-carboxylate;hexyl 1-prop-2-enoylpiperidine-4-carboxylate;methyl 1-prop-2-enoylpiperidine-4-carboxylate;2-methylpropyl 1-prop-2-enoylpiperidine-4-carboxylate;propan-2-yl 1-prop-2-enoylpiperidine-4-carboxylate;propyl 1-prop-2-enoylpiperidine-4-carboxylate
CID 159462915
7-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)heptanoic acid
CID 168694097
(3S)-1-butyl-N-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9399021

Frequently Asked Questions

What is the IUPAC name of butyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate?
The IUPAC name of butyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate (CID 159579815) is butyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate.
What is the SMILES notation for butyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate?
The canonical SMILES for butyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate is CCCCC(CC)COC(=O)C1CC(=O)N(CC)C1.CCCCCCCCOC(=O)C1CC(=O)N(CCCCC)C1.CCCCCCN1CC(C(=O)OCCCC)CC1=O.CCCCCN1CC(C(=O)OC)CC1=O.CCCCOC(=O)C1CC(=O)N(CCC(C)C)C1.
What is the InChIKey of butyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate?
The InChIKey is MIWILCLATCRYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3.2C15H27NO3.C14H25NO3.C11H19NO3/c1-3-5-7-8-9-11-13-22-18(21)16-14-17(20)19(15-16)12-10-6-4-2;1-4-7-8-12(5-2)11-19-15(18)13-9-14(17)16(6-3)10-13;1-3-5-7-8-9-16-12-13(11-14(16)17)15(18)19-10-6-4-2;1-4-5-8-18-14(17)12-9-13(16)15(10-12)7-6-11(2)3;1-3-4-5-6-12-8-9(7-10(12)13)11(14)15-2/h16H,3-15H2,1-2H3;12-13H,4-11H2,1-3H3;13H,3-12H2,1-2H3;11-12H,4-10H2,1-3H3;9H,3-8H2,1-2H3.
What are the key properties of butyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate?
butyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate has a molecular weight of 1318.87 g/mol, XLogP of 12.72, 41 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate is sourced from PubChem (CID 159579815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).