1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

C17H22ClN3O3 — CID 108572361

IUPAC1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(CCCl)NCCNC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C17H22ClN3O3/c18-7-6-15(22)19-8-9-20-17(24)14-10-16(23)21(12-14)11-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,22)(H,20,24)
InChIKeySTDNGLSCMIPKBI-UHFFFAOYSA-N
MW351.83 g/mol
LogP0.90
Rot. Bonds8

About 1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 108572361) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID108572361
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(CCCl)NCCNC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C17H22ClN3O3/c18-7-6-15(22)19-8-9-20-17(24)14-10-16(23)21(12-14)11-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,22)(H,20,24)
InChIKeySTDNGLSCMIPKBI-UHFFFAOYSA-N
XLogP0.90
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-benzyl-N-[2-(methanesulfonamido)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 36903548
1-benzyl-N-[3-(methylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 119431391
1-benzyl-N-[2-(diethylcarbamoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108572365
1-benzyl-N-[2-(furan-2-carbonylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108539005
1-[(4-chlorophenyl)methyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 113183699
1-benzyl-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 4827205
1-benzyl-5-oxo-N-[2-(oxolane-2-carbonylamino)ethyl]pyrrolidine-3-carboxamide
CID 108541036
(3S)-1-benzyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 93017350
1-benzyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 4782295
(3S)-1-benzyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7830959
1-benzyl-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18074627
methyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate
CID 146099845

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 108572361) is 1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide is O=C(CCCl)NCCNC(=O)C1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is STDNGLSCMIPKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c18-7-6-15(22)19-8-9-20-17(24)14-10-16(23)21(12-14)11-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,22)(H,20,24).
What are the key properties of 1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide?
1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 351.83 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108572361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).