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

C15H18ClFN2O4 — CID 56958954

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(3-hydroxypropyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(CCCO)C1=O
InChIInChI=1S/C15H18ClFN2O4/c16-11-6-10(7-12(17)8-11)9-18-13(21)15(23)2-4-19(14(15)22)3-1-5-20/h6-8,20,23H,1-5,9H2,(H,18,21)
InChIKeyXYQSTPVLDHXMKF-UHFFFAOYSA-N
MW344.77 g/mol
LogP0.44
Rot. Bonds6

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

N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(3-hydroxypropyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 56958954) has the molecular formula C15H18ClFN2O4 and a molecular weight of 344.77 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(3-hydroxypropyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(3-hydroxypropyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID56958954
Molecular FormulaC15H18ClFN2O4
Molecular Weight344.77 g/mol
Exact Mass344.09
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(3-hydroxypropyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(CCCO)C1=O
InChIInChI=1S/C15H18ClFN2O4/c16-11-6-10(7-12(17)8-11)9-18-13(21)15(23)2-4-19(14(15)22)3-1-5-20/h6-8,20,23H,1-5,9H2,(H,18,21)
InChIKeyXYQSTPVLDHXMKF-UHFFFAOYSA-N
XLogP0.44
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 50.44
H-Bond Donors ≤ 53
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]-3-hydroxy-1-(3-hydroxypropyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(3-hydroxypropyl)-2-oxopyrrolidine-3-carboxamide (CID 56958954) is N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(3-hydroxypropyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(3-hydroxypropyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(3-hydroxypropyl)-2-oxopyrrolidine-3-carboxamide is O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(CCCO)C1=O.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(3-hydroxypropyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is XYQSTPVLDHXMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O4/c16-11-6-10(7-12(17)8-11)9-18-13(21)15(23)2-4-19(14(15)22)3-1-5-20/h6-8,20,23H,1-5,9H2,(H,18,21).
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(3-hydroxypropyl)-2-oxopyrrolidine-3-carboxamide?
N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(3-hydroxypropyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 344.77 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(3-hydroxypropyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 56958954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).