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

C14H17NO2 — CID 61410647

IUPAC1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)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
InChIKeyPSQYVEQCIQLMDF-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.68
Rot. Bonds3

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

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 61410647) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID61410647
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)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
InChIKeyPSQYVEQCIQLMDF-UHFFFAOYSA-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 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (CID 61410647) is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is O=C(C=Cc1ccccc1)N1CCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is PSQYVEQCIQLMDF-UHFFFAOYSA-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.
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
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 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 61410647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).