(3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one

C14H17NO2 — CID 129411928

IUPAC(3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one
SMILESC/C=C/[C@@H](O)[C@H]1CCN(c2ccccc2)C1=O
InChIInChI=1S/C14H17NO2/c1-2-6-13(16)12-9-10-15(14(12)17)11-7-4-3-5-8-11/h2-8,12-13,16H,9-10H2,1H3/b6-2+/t12-,13-/m1/s1
InChIKeyXJWURNRGBMNCFW-CIWFBCQASA-N
MW231.30 g/mol
LogP1.98
Rot. Bonds3

About (3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one

(3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one (PubChem CID 129411928) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one
PubChem CID129411928
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one
SMILESC/C=C/[C@@H](O)[C@H]1CCN(c2ccccc2)C1=O
InChIInChI=1S/C14H17NO2/c1-2-6-13(16)12-9-10-15(14(12)17)11-7-4-3-5-8-11/h2-8,12-13,16H,9-10H2,1H3/b6-2+/t12-,13-/m1/s1
InChIKeyXJWURNRGBMNCFW-CIWFBCQASA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.98
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 (3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one (CID 129411928) is (3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one is C/C=C/[C@@H](O)[C@H]1CCN(c2ccccc2)C1=O.
What is the InChIKey of (3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one?
The InChIKey is XJWURNRGBMNCFW-CIWFBCQASA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-6-13(16)12-9-10-15(14(12)17)11-7-4-3-5-8-11/h2-8,12-13,16H,9-10H2,1H3/b6-2+/t12-,13-/m1/s1.
What are the key properties of (3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one?
(3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one has a molecular weight of 231.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 129411928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).