N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C16H21ClFN3O3 — CID 56959099

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESCN(C)CCN1CCC(O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C16H21ClFN3O3/c1-20(2)5-6-21-4-3-16(24,15(21)23)14(22)19-10-11-7-12(17)9-13(18)8-11/h7-9,24H,3-6,10H2,1-2H3,(H,19,22)
InChIKeyPGWIZKSBUJIAKL-UHFFFAOYSA-N
MW357.81 g/mol
LogP0.62
Rot. Bonds6

About N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 56959099) has the molecular formula C16H21ClFN3O3 and a molecular weight of 357.81 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID56959099
Molecular FormulaC16H21ClFN3O3
Molecular Weight357.81 g/mol
Exact Mass357.13
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESCN(C)CCN1CCC(O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C16H21ClFN3O3/c1-20(2)5-6-21-4-3-16(24,15(21)23)14(22)19-10-11-7-12(17)9-13(18)8-11/h7-9,24H,3-6,10H2,1-2H3,(H,19,22)
InChIKeyPGWIZKSBUJIAKL-UHFFFAOYSA-N
XLogP0.62
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.81
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 56959099) is N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is CN(C)CCN1CCC(O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is PGWIZKSBUJIAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3O3/c1-20(2)5-6-21-4-3-16(24,15(21)23)14(22)19-10-11-7-12(17)9-13(18)8-11/h7-9,24H,3-6,10H2,1-2H3,(H,19,22).
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 357.81 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 56959099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).