(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

C14H17NO2 — CID 13430536

IUPAC(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCCC1CO
InChIInChI=1S/C14H17NO2/c16-11-13-7-4-10-15(13)14(17)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13,16H,4,7,10-11H2/b9-8+
InChIKeyPSQYVEQCIQLMDF-CMDGGOBGSA-N
MW231.30 g/mol
LogP1.68
Rot. Bonds3

About (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 13430536) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID13430536
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCCC1CO
InChIInChI=1S/C14H17NO2/c16-11-13-7-4-10-15(13)14(17)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13,16H,4,7,10-11H2/b9-8+
InChIKeyPSQYVEQCIQLMDF-CMDGGOBGSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (CID 13430536) is (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCCC1CO.
What is the InChIKey of (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is PSQYVEQCIQLMDF-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17NO2/c16-11-13-7-4-10-15(13)14(17)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13,16H,4,7,10-11H2/b9-8+.
What are the key properties of (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 231.30 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 13430536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).