(4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one

C16H18FN3O — CID 100681306

IUPAC(4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](NCc2ccc[nH]2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O/c1-20-15(21)9-14(19-10-13-3-2-8-18-13)16(20)11-4-6-12(17)7-5-11/h2-8,14,16,18-19H,9-10H2,1H3/t14-,16-/m1/s1
InChIKeyWMUOWNQQHYBKFM-GDBMZVCRSA-N
MW287.34 g/mol
LogP2.22
Rot. Bonds4

About (4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one

(4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one (PubChem CID 100681306) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is (4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one
PubChem CID100681306
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name(4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](NCc2ccc[nH]2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O/c1-20-15(21)9-14(19-10-13-3-2-8-18-13)16(20)11-4-6-12(17)7-5-11/h2-8,14,16,18-19H,9-10H2,1H3/t14-,16-/m1/s1
InChIKeyWMUOWNQQHYBKFM-GDBMZVCRSA-N
XLogP2.22
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one (CID 100681306) is (4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one is CN1C(=O)C[C@@H](NCc2ccc[nH]2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one?
The InChIKey is WMUOWNQQHYBKFM-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-20-15(21)9-14(19-10-13-3-2-8-18-13)16(20)11-4-6-12(17)7-5-11/h2-8,14,16,18-19H,9-10H2,1H3/t14-,16-/m1/s1.
What are the key properties of (4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one?
(4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one has a molecular weight of 287.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one is sourced from PubChem (CID 100681306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).