1-[(1S,2R)-2-(cyclopropylmethoxy)-2-(4-ethynylphenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one

C24H24FNO2 — CID 89016853

IUPAC1-[(1S,2R)-2-(cyclopropylmethoxy)-2-(4-ethynylphenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESC#Cc1ccc([C@@H](OCC2CC2)[C@H](c2ccc(F)cc2)N2CCCC2=O)cc1
InChIInChI=1S/C24H24FNO2/c1-2-17-7-9-20(10-8-17)24(28-16-18-5-6-18)23(26-15-3-4-22(26)27)19-11-13-21(25)14-12-19/h1,7-14,18,23-24H,3-6,15-16H2/t23-,24+/m0/s1
InChIKeyPBKJTRFVSULSKW-BJKOFHAPSA-N
MW377.46 g/mol
LogP4.64
Rot. Bonds7

About 1-[(1S,2R)-2-(cyclopropylmethoxy)-2-(4-ethynylphenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one

1-[(1S,2R)-2-(cyclopropylmethoxy)-2-(4-ethynylphenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one (PubChem CID 89016853) has the molecular formula C24H24FNO2 and a molecular weight of 377.46 g/mol. Its IUPAC name is 1-[(1S,2R)-2-(cyclopropylmethoxy)-2-(4-ethynylphenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1S,2R)-2-(cyclopropylmethoxy)-2-(4-ethynylphenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
PubChem CID89016853
Molecular FormulaC24H24FNO2
Molecular Weight377.46 g/mol
Exact Mass377.18
IUPAC Name1-[(1S,2R)-2-(cyclopropylmethoxy)-2-(4-ethynylphenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESC#Cc1ccc([C@@H](OCC2CC2)[C@H](c2ccc(F)cc2)N2CCCC2=O)cc1
InChIInChI=1S/C24H24FNO2/c1-2-17-7-9-20(10-8-17)24(28-16-18-5-6-18)23(26-15-3-4-22(26)27)19-11-13-21(25)14-12-19/h1,7-14,18,23-24H,3-6,15-16H2/t23-,24+/m0/s1
InChIKeyPBKJTRFVSULSKW-BJKOFHAPSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
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 1-[(1S,2R)-2-(cyclopropylmethoxy)-2-(4-ethynylphenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1S,2R)-2-(cyclopropylmethoxy)-2-(4-ethynylphenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one (CID 89016853) is 1-[(1S,2R)-2-(cyclopropylmethoxy)-2-(4-ethynylphenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1S,2R)-2-(cyclopropylmethoxy)-2-(4-ethynylphenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1S,2R)-2-(cyclopropylmethoxy)-2-(4-ethynylphenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one is C#Cc1ccc([C@@H](OCC2CC2)[C@H](c2ccc(F)cc2)N2CCCC2=O)cc1.
What is the InChIKey of 1-[(1S,2R)-2-(cyclopropylmethoxy)-2-(4-ethynylphenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The InChIKey is PBKJTRFVSULSKW-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H24FNO2/c1-2-17-7-9-20(10-8-17)24(28-16-18-5-6-18)23(26-15-3-4-22(26)27)19-11-13-21(25)14-12-19/h1,7-14,18,23-24H,3-6,15-16H2/t23-,24+/m0/s1.
What are the key properties of 1-[(1S,2R)-2-(cyclopropylmethoxy)-2-(4-ethynylphenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
1-[(1S,2R)-2-(cyclopropylmethoxy)-2-(4-ethynylphenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one has a molecular weight of 377.46 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-(cyclopropylmethoxy)-2-(4-ethynylphenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 89016853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).