butyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate

C20H38N2O3 — CID 139418679

IUPACbutyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCN(C)CCCN1CC(C(=O)OCCCC)CC1=O
InChIInChI=1S/C20H38N2O3/c1-4-6-8-9-10-12-21(3)13-11-14-22-17-18(16-19(22)23)20(24)25-15-7-5-2/h18H,4-17H2,1-3H3
InChIKeyJBLSDPBHYVFDHL-UHFFFAOYSA-N
MW354.54 g/mol
LogP3.47
Rot. Bonds14

About butyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate

butyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 139418679) has the molecular formula C20H38N2O3 and a molecular weight of 354.54 g/mol. Its IUPAC name is butyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID139418679
Molecular FormulaC20H38N2O3
Molecular Weight354.54 g/mol
Exact Mass354.29
IUPAC Namebutyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCN(C)CCCN1CC(C(=O)OCCCC)CC1=O
InChIInChI=1S/C20H38N2O3/c1-4-6-8-9-10-12-21(3)13-11-14-22-17-18(16-19(22)23)20(24)25-15-7-5-2/h18H,4-17H2,1-3H3
InChIKeyJBLSDPBHYVFDHL-UHFFFAOYSA-N
XLogP3.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 1-octyl-5-oxopyrrolidine-3-carboxylate
CID 59359662
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
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
1-heptyl-5-oxopyrrolidine-3-carbohydrazide
CID 54792515
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422
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
sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate
CID 23662612
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
(3R)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 735293
triethylplumbyl 1-octadec-9-enyl-5-oxopyrrolidine-3-carboxylate
CID 16683430
propan-2-yl 1-butyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-ethyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-heptyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-hexyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 5-oxo-1-pentylpyrrolidine-3-carboxylate;propan-2-yl 5-oxo-1-propylpyrrolidine-3-carboxylate
CID 158141937

Frequently Asked Questions

What is the IUPAC name of butyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of butyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate (CID 139418679) is butyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for butyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for butyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate is CCCCCCCN(C)CCCN1CC(C(=O)OCCCC)CC1=O.
What is the InChIKey of butyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JBLSDPBHYVFDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O3/c1-4-6-8-9-10-12-21(3)13-11-14-22-17-18(16-19(22)23)20(24)25-15-7-5-2/h18H,4-17H2,1-3H3.
What are the key properties of butyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate?
butyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 354.54 g/mol, XLogP of 3.47, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 139418679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).