(4S,5R)-5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one

C16H18FNO — CID 88518222

IUPAC(4S,5R)-5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
SMILESC#C[C@H]1[C@H](C(C)C)CC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C16H18FNO/c1-4-15-14(11(2)3)9-16(19)18(15)10-12-5-7-13(17)8-6-12/h1,5-8,11,14-15H,9-10H2,2-3H3/t14-,15-/m0/s1
InChIKeyFPEQSLZXNGXJLW-GJZGRUSLSA-N
MW259.32 g/mol
LogP2.83
Rot. Bonds3

About (4S,5R)-5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one

(4S,5R)-5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one (PubChem CID 88518222) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is (4S,5R)-5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
PubChem CID88518222
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC Name(4S,5R)-5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
SMILESC#C[C@H]1[C@H](C(C)C)CC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C16H18FNO/c1-4-15-14(11(2)3)9-16(19)18(15)10-12-5-7-13(17)8-6-12/h1,5-8,11,14-15H,9-10H2,2-3H3/t14-,15-/m0/s1
InChIKeyFPEQSLZXNGXJLW-GJZGRUSLSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (4S,5R)-5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one (CID 88518222) is (4S,5R)-5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (4S,5R)-5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one is C#C[C@H]1[C@H](C(C)C)CC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (4S,5R)-5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is FPEQSLZXNGXJLW-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H18FNO/c1-4-15-14(11(2)3)9-16(19)18(15)10-12-5-7-13(17)8-6-12/h1,5-8,11,14-15H,9-10H2,2-3H3/t14-,15-/m0/s1.
What are the key properties of (4S,5R)-5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
(4S,5R)-5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 259.32 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 88518222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).