(4R,5S)-4-[(4-fluorophenyl)methyl]-5-(1-hydroxybut-3-ynyl)-4-propan-2-ylpyrrolidin-2-one

C18H22FNO2 — CID 88518265

IUPAC(4R,5S)-4-[(4-fluorophenyl)methyl]-5-(1-hydroxybut-3-ynyl)-4-propan-2-ylpyrrolidin-2-one
SMILESC#CCC(O)[C@H]1NC(=O)C[C@]1(Cc1ccc(F)cc1)C(C)C
InChIInChI=1S/C18H22FNO2/c1-4-5-15(21)17-18(12(2)3,11-16(22)20-17)10-13-6-8-14(19)9-7-13/h1,6-9,12,15,17,21H,5,10-11H2,2-3H3,(H,20,22)/t15?,17-,18-/m1/s1
InChIKeySNDDFDKVVPQBKR-HSFDIDPMSA-N
MW303.38 g/mol
LogP2.28
Rot. Bonds5

About (4R,5S)-4-[(4-fluorophenyl)methyl]-5-(1-hydroxybut-3-ynyl)-4-propan-2-ylpyrrolidin-2-one

(4R,5S)-4-[(4-fluorophenyl)methyl]-5-(1-hydroxybut-3-ynyl)-4-propan-2-ylpyrrolidin-2-one (PubChem CID 88518265) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is (4R,5S)-4-[(4-fluorophenyl)methyl]-5-(1-hydroxybut-3-ynyl)-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-[(4-fluorophenyl)methyl]-5-(1-hydroxybut-3-ynyl)-4-propan-2-ylpyrrolidin-2-one
PubChem CID88518265
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Name(4R,5S)-4-[(4-fluorophenyl)methyl]-5-(1-hydroxybut-3-ynyl)-4-propan-2-ylpyrrolidin-2-one
SMILESC#CCC(O)[C@H]1NC(=O)C[C@]1(Cc1ccc(F)cc1)C(C)C
InChIInChI=1S/C18H22FNO2/c1-4-5-15(21)17-18(12(2)3,11-16(22)20-17)10-13-6-8-14(19)9-7-13/h1,6-9,12,15,17,21H,5,10-11H2,2-3H3,(H,20,22)/t15?,17-,18-/m1/s1
InChIKeySNDDFDKVVPQBKR-HSFDIDPMSA-N
XLogP2.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (4R,5S)-4-[(4-fluorophenyl)methyl]-5-(1-hydroxybut-3-ynyl)-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-4-[(4-fluorophenyl)methyl]-5-(1-hydroxybut-3-ynyl)-4-propan-2-ylpyrrolidin-2-one (CID 88518265) is (4R,5S)-4-[(4-fluorophenyl)methyl]-5-(1-hydroxybut-3-ynyl)-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4-[(4-fluorophenyl)methyl]-5-(1-hydroxybut-3-ynyl)-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4-[(4-fluorophenyl)methyl]-5-(1-hydroxybut-3-ynyl)-4-propan-2-ylpyrrolidin-2-one is C#CCC(O)[C@H]1NC(=O)C[C@]1(Cc1ccc(F)cc1)C(C)C.
What is the InChIKey of (4R,5S)-4-[(4-fluorophenyl)methyl]-5-(1-hydroxybut-3-ynyl)-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is SNDDFDKVVPQBKR-HSFDIDPMSA-N. The full InChI is InChI=1S/C18H22FNO2/c1-4-5-15(21)17-18(12(2)3,11-16(22)20-17)10-13-6-8-14(19)9-7-13/h1,6-9,12,15,17,21H,5,10-11H2,2-3H3,(H,20,22)/t15?,17-,18-/m1/s1.
What are the key properties of (4R,5S)-4-[(4-fluorophenyl)methyl]-5-(1-hydroxybut-3-ynyl)-4-propan-2-ylpyrrolidin-2-one?
(4R,5S)-4-[(4-fluorophenyl)methyl]-5-(1-hydroxybut-3-ynyl)-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 303.38 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(4-fluorophenyl)methyl]-5-(1-hydroxybut-3-ynyl)-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 88518265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).