1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one

C17H23NO2 — CID 76944034

IUPAC1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
SMILESCc1cccc(C=CC(=O)N2CCCC2CCCO)c1
InChIInChI=1S/C17H23NO2/c1-14-5-2-6-15(13-14)9-10-17(20)18-11-3-7-16(18)8-4-12-19/h2,5-6,9-10,13,16,19H,3-4,7-8,11-12H2,1H3
InChIKeyHXMOWNURKKAXKL-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.77
Rot. Bonds5

About 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one

1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one (PubChem CID 76944034) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
PubChem CID76944034
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
SMILESCc1cccc(C=CC(=O)N2CCCC2CCCO)c1
InChIInChI=1S/C17H23NO2/c1-14-5-2-6-15(13-14)9-10-17(20)18-11-3-7-16(18)8-4-12-19/h2,5-6,9-10,13,16,19H,3-4,7-8,11-12H2,1H3
InChIKeyHXMOWNURKKAXKL-UHFFFAOYSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.77
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-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one (CID 76944034) is 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one is Cc1cccc(C=CC(=O)N2CCCC2CCCO)c1.
What is the InChIKey of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The InChIKey is HXMOWNURKKAXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-14-5-2-6-15(13-14)9-10-17(20)18-11-3-7-16(18)8-4-12-19/h2,5-6,9-10,13,16,19H,3-4,7-8,11-12H2,1H3.
What are the key properties of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 273.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 76944034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).