butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;1,3-dibutyl-4-decanoylpyrrolidin-2-one;ethyl 1,4-dimethyl-5-oxopyrrolidine-3-carboxylate;ethyl 2-methyl-5-oxo-1-pentylpyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate

C66H117N5O14 — CID 157432212

IUPACbutyl 1-methyl-5-oxopyrrolidine-3-carboxylate;1,3-dibutyl-4-decanoylpyrrolidin-2-one;ethyl 1,4-dimethyl-5-oxopyrrolidine-3-carboxylate;ethyl 2-methyl-5-oxo-1-pentylpyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCCC(=O)C1CN(CCCC)C(=O)C1CCCC.CCCCCCOC(=O)C1CC(=O)N(C)C1.CCCCCN1C(=O)CC(C(=O)OCC)C1C.CCCCOC(=O)C1CC(=O)N(C)C1.CCOC(=O)C1CN(C)C(=O)C1C
InChIInChI=1S/C22H41NO2.C13H23NO3.C12H21NO3.C10H17NO3.C9H15NO3/c1-4-7-10-11-12-13-14-16-21(24)20-18-23(17-9-6-3)22(25)19(20)15-8-5-2;1-4-6-7-8-14-10(3)11(9-12(14)15)13(16)17-5-2;1-3-4-5-6-7-16-12(15)10-8-11(14)13(2)9-10;1-3-4-5-14-10(13)8-6-9(12)11(2)7-8;1-4-13-9(12)7-5-10(3)8(11)6(7)2/h19-20H,4-18H2,1-3H3;10-11H,4-9H2,1-3H3;10H,3-9H2,1-2H3;8H,3-7H2,1-2H3;6-7H,4-5H2,1-3H3
InChIKeyBQRFUSWUIQZWKE-UHFFFAOYSA-N
MW1204.68 g/mol
LogP10.41
Rot. Bonds33

About butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;1,3-dibutyl-4-decanoylpyrrolidin-2-one;ethyl 1,4-dimethyl-5-oxopyrrolidine-3-carboxylate;ethyl 2-methyl-5-oxo-1-pentylpyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate

butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;1,3-dibutyl-4-decanoylpyrrolidin-2-one;ethyl 1,4-dimethyl-5-oxopyrrolidine-3-carboxylate;ethyl 2-methyl-5-oxo-1-pentylpyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 157432212) has the molecular formula C66H117N5O14 and a molecular weight of 1204.68 g/mol. Its IUPAC name is butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;1,3-dibutyl-4-decanoylpyrrolidin-2-one;ethyl 1,4-dimethyl-5-oxopyrrolidine-3-carboxylate;ethyl 2-methyl-5-oxo-1-pentylpyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-methyl-5-oxopyrrolidine-3-carboxylate;1,3-dibutyl-4-decanoylpyrrolidin-2-one;ethyl 1,4-dimethyl-5-oxopyrrolidine-3-carboxylate;ethyl 2-methyl-5-oxo-1-pentylpyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate
PubChem CID157432212
Molecular FormulaC66H117N5O14
Molecular Weight1204.68 g/mol
Exact Mass1203.86
IUPAC Namebutyl 1-methyl-5-oxopyrrolidine-3-carboxylate;1,3-dibutyl-4-decanoylpyrrolidin-2-one;ethyl 1,4-dimethyl-5-oxopyrrolidine-3-carboxylate;ethyl 2-methyl-5-oxo-1-pentylpyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCCC(=O)C1CN(CCCC)C(=O)C1CCCC.CCCCCCOC(=O)C1CC(=O)N(C)C1.CCCCCN1C(=O)CC(C(=O)OCC)C1C.CCCCOC(=O)C1CC(=O)N(C)C1.CCOC(=O)C1CN(C)C(=O)C1C
InChIInChI=1S/C22H41NO2.C13H23NO3.C12H21NO3.C10H17NO3.C9H15NO3/c1-4-7-10-11-12-13-14-16-21(24)20-18-23(17-9-6-3)22(25)19(20)15-8-5-2;1-4-6-7-8-14-10(3)11(9-12(14)15)13(16)17-5-2;1-3-4-5-6-7-16-12(15)10-8-11(14)13(2)9-10;1-3-4-5-14-10(13)8-6-9(12)11(2)7-8;1-4-13-9(12)7-5-10(3)8(11)6(7)2/h19-20H,4-18H2,1-3H3;10-11H,4-9H2,1-3H3;10H,3-9H2,1-2H3;8H,3-7H2,1-2H3;6-7H,4-5H2,1-3H3
InChIKeyBQRFUSWUIQZWKE-UHFFFAOYSA-N
XLogP10.41
TPSA223.82 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.68
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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;1,3-dibutyl-4-decanoylpyrrolidin-2-one;ethyl 1,4-dimethyl-5-oxopyrrolidine-3-carboxylate;ethyl 2-methyl-5-oxo-1-pentylpyrrolidine-3-carboxylate;hexyl 1-methyl-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;1,3-dibutyl-4-decanoylpyrrolidin-2-one;ethyl 1,4-dimethyl-5-oxopyrrolidine-3-carboxylate;ethyl 2-methyl-5-oxo-1-pentylpyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;1,3-dibutyl-4-decanoylpyrrolidin-2-one;ethyl 1,4-dimethyl-5-oxopyrrolidine-3-carboxylate;ethyl 2-methyl-5-oxo-1-pentylpyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate (CID 157432212) is butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;1,3-dibutyl-4-decanoylpyrrolidin-2-one;ethyl 1,4-dimethyl-5-oxopyrrolidine-3-carboxylate;ethyl 2-methyl-5-oxo-1-pentylpyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;1,3-dibutyl-4-decanoylpyrrolidin-2-one;ethyl 1,4-dimethyl-5-oxopyrrolidine-3-carboxylate;ethyl 2-methyl-5-oxo-1-pentylpyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;1,3-dibutyl-4-decanoylpyrrolidin-2-one;ethyl 1,4-dimethyl-5-oxopyrrolidine-3-carboxylate;ethyl 2-methyl-5-oxo-1-pentylpyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate is CCCCCCCCCC(=O)C1CN(CCCC)C(=O)C1CCCC.CCCCCCOC(=O)C1CC(=O)N(C)C1.CCCCCN1C(=O)CC(C(=O)OCC)C1C.CCCCOC(=O)C1CC(=O)N(C)C1.CCOC(=O)C1CN(C)C(=O)C1C.
What is the InChIKey of butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;1,3-dibutyl-4-decanoylpyrrolidin-2-one;ethyl 1,4-dimethyl-5-oxopyrrolidine-3-carboxylate;ethyl 2-methyl-5-oxo-1-pentylpyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BQRFUSWUIQZWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO2.C13H23NO3.C12H21NO3.C10H17NO3.C9H15NO3/c1-4-7-10-11-12-13-14-16-21(24)20-18-23(17-9-6-3)22(25)19(20)15-8-5-2;1-4-6-7-8-14-10(3)11(9-12(14)15)13(16)17-5-2;1-3-4-5-6-7-16-12(15)10-8-11(14)13(2)9-10;1-3-4-5-14-10(13)8-6-9(12)11(2)7-8;1-4-13-9(12)7-5-10(3)8(11)6(7)2/h19-20H,4-18H2,1-3H3;10-11H,4-9H2,1-3H3;10H,3-9H2,1-2H3;8H,3-7H2,1-2H3;6-7H,4-5H2,1-3H3.
What are the key properties of butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;1,3-dibutyl-4-decanoylpyrrolidin-2-one;ethyl 1,4-dimethyl-5-oxopyrrolidine-3-carboxylate;ethyl 2-methyl-5-oxo-1-pentylpyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate?
butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;1,3-dibutyl-4-decanoylpyrrolidin-2-one;ethyl 1,4-dimethyl-5-oxopyrrolidine-3-carboxylate;ethyl 2-methyl-5-oxo-1-pentylpyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 1204.68 g/mol, XLogP of 10.41, 33 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-methyl-5-oxopyrrolidine-3-carboxylate;1,3-dibutyl-4-decanoylpyrrolidin-2-one;ethyl 1,4-dimethyl-5-oxopyrrolidine-3-carboxylate;ethyl 2-methyl-5-oxo-1-pentylpyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 157432212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).