(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-5-oxopyrrolidine-2-carboxamide

C16H18ClFN2O2 — CID 67460053

IUPAC(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-5-oxopyrrolidine-2-carboxamide
SMILESC=C(C)CN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C16H18ClFN2O2/c1-10(2)9-20-14(5-6-15(20)21)16(22)19-8-11-3-4-12(18)7-13(11)17/h3-4,7,14H,1,5-6,8-9H2,2H3,(H,19,22)/t14-/m0/s1
InChIKeyKMOLTUAVIKNTBH-AWEZNQCLSA-N
MW324.78 g/mol
LogP2.66
Rot. Bonds5

About (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 67460053) has the molecular formula C16H18ClFN2O2 and a molecular weight of 324.78 g/mol. Its IUPAC name is (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID67460053
Molecular FormulaC16H18ClFN2O2
Molecular Weight324.78 g/mol
Exact Mass324.10
IUPAC Name(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-5-oxopyrrolidine-2-carboxamide
SMILESC=C(C)CN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C16H18ClFN2O2/c1-10(2)9-20-14(5-6-15(20)21)16(22)19-8-11-3-4-12(18)7-13(11)17/h3-4,7,14H,1,5-6,8-9H2,2H3,(H,19,22)/t14-/m0/s1
InChIKeyKMOLTUAVIKNTBH-AWEZNQCLSA-N
XLogP2.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-5-oxopyrrolidine-2-carboxamide (CID 67460053) is (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-5-oxopyrrolidine-2-carboxamide is C=C(C)CN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is KMOLTUAVIKNTBH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18ClFN2O2/c1-10(2)9-20-14(5-6-15(20)21)16(22)19-8-11-3-4-12(18)7-13(11)17/h3-4,7,14H,1,5-6,8-9H2,2H3,(H,19,22)/t14-/m0/s1.
What are the key properties of (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 324.78 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67460053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).