methyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate

C16H22N2O3 — CID 168694119

IUPACmethyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCCNCc2ccccc2)C1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)14-10-15(19)18(12-14)9-5-8-17-11-13-6-3-2-4-7-13/h2-4,6-7,14,17H,5,8-12H2,1H3
InChIKeyXGZKNNUWXOVXCP-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.19
Rot. Bonds7

About methyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694119) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168694119
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCCNCc2ccccc2)C1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)14-10-15(19)18(12-14)9-5-8-17-11-13-6-3-2-4-7-13/h2-4,6-7,14,17H,5,8-12H2,1H3
InChIKeyXGZKNNUWXOVXCP-UHFFFAOYSA-N
XLogP1.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691354
methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate
CID 168693255
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422
7-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)heptanoic acid
CID 168694097
methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate
CID 168694101
methyl 1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidine-3-carboxylate
CID 168694190
methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693211
methyl 1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693497
methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693910
5-oxo-N-pentyl-1-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113185311
N-(2-methoxyphenyl)-5-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113185346
methyl 2-[[5-oxo-1-(3-phenylpropyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 113185364

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate (CID 168694119) is methyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(CCCNCc2ccccc2)C1.
What is the InChIKey of methyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XGZKNNUWXOVXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-21-16(20)14-10-15(19)18(12-14)9-5-8-17-11-13-6-3-2-4-7-13/h2-4,6-7,14,17H,5,8-12H2,1H3.
What are the key properties of methyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).