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

C14H16ClFN2O3 — CID 56958949

IUPAC(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-ethyl-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESCCN1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C14H16ClFN2O3/c1-2-18-4-3-14(21,13(18)20)12(19)17-8-9-5-10(15)7-11(16)6-9/h5-7,21H,2-4,8H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyNEIBMQOGQHLYKX-AWEZNQCLSA-N
MW314.74 g/mol
LogP1.08
Rot. Bonds4

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

(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-ethyl-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 56958949) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-ethyl-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-ethyl-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID56958949
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-ethyl-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESCCN1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C14H16ClFN2O3/c1-2-18-4-3-14(21,13(18)20)12(19)17-8-9-5-10(15)7-11(16)6-9/h5-7,21H,2-4,8H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyNEIBMQOGQHLYKX-AWEZNQCLSA-N
XLogP1.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-ethyl-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-ethyl-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 56958949) is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-ethyl-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-ethyl-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-ethyl-3-hydroxy-2-oxopyrrolidine-3-carboxamide is CCN1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O.
What is the InChIKey of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-ethyl-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is NEIBMQOGQHLYKX-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c1-2-18-4-3-14(21,13(18)20)12(19)17-8-9-5-10(15)7-11(16)6-9/h5-7,21H,2-4,8H2,1H3,(H,17,19)/t14-/m0/s1.
What are the key properties of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-ethyl-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-ethyl-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 314.74 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-ethyl-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 56958949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).