methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate

C17H24N2O3 — CID 168693255

IUPACmethyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCCCN(C)c2ccccc2)C1
InChIInChI=1S/C17H24N2O3/c1-18(15-8-4-3-5-9-15)10-6-7-11-19-13-14(12-16(19)20)17(21)22-2/h3-5,8-9,14H,6-7,10-13H2,1-2H3
InChIKeyCWIZGQBLNBDETB-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.92
Rot. Bonds7

About methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693255) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168693255
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCCCN(C)c2ccccc2)C1
InChIInChI=1S/C17H24N2O3/c1-18(15-8-4-3-5-9-15)10-6-7-11-19-13-14(12-16(19)20)17(21)22-2/h3-5,8-9,14H,6-7,10-13H2,1-2H3
InChIKeyCWIZGQBLNBDETB-UHFFFAOYSA-N
XLogP1.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.92
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

methyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate
CID 168694119
[1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672929
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422
1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711332
7-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)heptanoic acid
CID 168694097
methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate
CID 168694101
N-benzyl-1-[3-(dimethylamino)propyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113183127
methyl 1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693497
N-[3-(dimethylamino)propyl]-5-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113185267
N-benzyl-1-(3-methoxypropyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113182506
methyl 1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidine-3-carboxylate
CID 168694190
methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693211

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate (CID 168693255) is methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(CCCCN(C)c2ccccc2)C1.
What is the InChIKey of methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CWIZGQBLNBDETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-18(15-8-4-3-5-9-15)10-6-7-11-19-13-14(12-16(19)20)17(21)22-2/h3-5,8-9,14H,6-7,10-13H2,1-2H3.
What are the key properties of methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).