butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-butyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate;octyl 1-butyl-5-oxopyrrolidine-3-carboxylate

C64H113N5O15 — CID 157223338

IUPACbutyl 1-methyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-butyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate;octyl 1-butyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCOC(=O)C1CC(=O)N(CCCC)C1.CCCCCCOC(=O)C1CC(=O)N(C)C1.CCCCCCOC(=O)C1CC(=O)N(CCCC)C1.CCCCOC(=O)C1CC(=O)N(C)C1.COC(=O)C1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C17H31NO3.C15H27NO3.C12H21NO3.2C10H17NO3/c1-3-5-7-8-9-10-12-21-17(20)15-13-16(19)18(14-15)11-6-4-2;1-3-5-7-8-10-19-15(18)13-11-14(17)16(12-13)9-6-4-2;1-3-4-5-6-7-16-12(15)10-8-11(14)13(2)9-10;1-10(2,3)11-6-7(5-8(11)12)9(13)14-4;1-3-4-5-14-10(13)8-6-9(12)11(2)7-8/h15H,3-14H2,1-2H3;13H,3-12H2,1-2H3;10H,3-9H2,1-2H3;7H,5-6H2,1-4H3;8H,3-7H2,1-2H3
InChIKeyATGFMWXRASFZRX-UHFFFAOYSA-N
MW1192.63 g/mol
LogP9.50
Rot. Bonds31

About butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-butyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate;octyl 1-butyl-5-oxopyrrolidine-3-carboxylate

butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-butyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate;octyl 1-butyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 157223338) has the molecular formula C64H113N5O15 and a molecular weight of 1192.63 g/mol. Its IUPAC name is butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-butyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate;octyl 1-butyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-methyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-butyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate;octyl 1-butyl-5-oxopyrrolidine-3-carboxylate
PubChem CID157223338
Molecular FormulaC64H113N5O15
Molecular Weight1192.63 g/mol
Exact Mass1191.82
IUPAC Namebutyl 1-methyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-butyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate;octyl 1-butyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCOC(=O)C1CC(=O)N(CCCC)C1.CCCCCCOC(=O)C1CC(=O)N(C)C1.CCCCCCOC(=O)C1CC(=O)N(CCCC)C1.CCCCOC(=O)C1CC(=O)N(C)C1.COC(=O)C1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C17H31NO3.C15H27NO3.C12H21NO3.2C10H17NO3/c1-3-5-7-8-9-10-12-21-17(20)15-13-16(19)18(14-15)11-6-4-2;1-3-5-7-8-10-19-15(18)13-11-14(17)16(12-13)9-6-4-2;1-3-4-5-6-7-16-12(15)10-8-11(14)13(2)9-10;1-10(2,3)11-6-7(5-8(11)12)9(13)14-4;1-3-4-5-14-10(13)8-6-9(12)11(2)7-8/h15H,3-14H2,1-2H3;13H,3-12H2,1-2H3;10H,3-9H2,1-2H3;7H,5-6H2,1-4H3;8H,3-7H2,1-2H3
InChIKeyATGFMWXRASFZRX-UHFFFAOYSA-N
XLogP9.50
TPSA233.05 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.63
LogP ≤ 59.50
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-methyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-butyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate;octyl 1-butyl-5-oxopyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-butyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate;octyl 1-butyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-butyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate;octyl 1-butyl-5-oxopyrrolidine-3-carboxylate (CID 157223338) is butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-butyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate;octyl 1-butyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-butyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate;octyl 1-butyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-butyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate;octyl 1-butyl-5-oxopyrrolidine-3-carboxylate is CCCCCCCCOC(=O)C1CC(=O)N(CCCC)C1.CCCCCCOC(=O)C1CC(=O)N(C)C1.CCCCCCOC(=O)C1CC(=O)N(CCCC)C1.CCCCOC(=O)C1CC(=O)N(C)C1.COC(=O)C1CC(=O)N(C(C)(C)C)C1.
What is the InChIKey of butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-butyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate;octyl 1-butyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ATGFMWXRASFZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3.C15H27NO3.C12H21NO3.2C10H17NO3/c1-3-5-7-8-9-10-12-21-17(20)15-13-16(19)18(14-15)11-6-4-2;1-3-5-7-8-10-19-15(18)13-11-14(17)16(12-13)9-6-4-2;1-3-4-5-6-7-16-12(15)10-8-11(14)13(2)9-10;1-10(2,3)11-6-7(5-8(11)12)9(13)14-4;1-3-4-5-14-10(13)8-6-9(12)11(2)7-8/h15H,3-14H2,1-2H3;13H,3-12H2,1-2H3;10H,3-9H2,1-2H3;7H,5-6H2,1-4H3;8H,3-7H2,1-2H3.
What are the key properties of butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-butyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate;octyl 1-butyl-5-oxopyrrolidine-3-carboxylate?
butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-butyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate;octyl 1-butyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 1192.63 g/mol, XLogP of 9.50, 31 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-butyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate;octyl 1-butyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 157223338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).