(E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one

C16H20ClNO2 — CID 110026533

IUPAC(E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C16H20ClNO2/c1-11(9-13-3-5-15(17)6-4-13)16(20)18-8-7-14(10-18)12(2)19/h3-6,9,12,14,19H,7-8,10H2,1-2H3/b11-9+
InChIKeyAKPFPKXPRAUUAF-PKNBQFBNSA-N
MW293.79 g/mol
LogP2.97
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one (PubChem CID 110026533) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
PubChem CID110026533
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name(E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C16H20ClNO2/c1-11(9-13-3-5-15(17)6-4-13)16(20)18-8-7-14(10-18)12(2)19/h3-6,9,12,14,19H,7-8,10H2,1-2H3/b11-9+
InChIKeyAKPFPKXPRAUUAF-PKNBQFBNSA-N
XLogP2.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.97
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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Related Compounds

(E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 110298696
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966087
3-(4-chlorophenyl)sulfanyl-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115966123
[2-(4-chlorophenyl)cyclopropyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022900
(2-bromo-5-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022948
tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate
CID 110312073
N-(3-chlorophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 110019344
[1-(4-chlorophenyl)cyclobutyl]-[(3R)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 70898167
[3-(4-chlorophenoxy)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023421
(2-chloro-3-fluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627294
(4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627491
(E)-3-(4-chlorophenyl)-2-methyl-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 110305915

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one (CID 110026533) is (E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one is C/C(=C\c1ccc(Cl)cc1)C(=O)N1CCC(C(C)O)C1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one?
The InChIKey is AKPFPKXPRAUUAF-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-11(9-13-3-5-15(17)6-4-13)16(20)18-8-7-14(10-18)12(2)19/h3-6,9,12,14,19H,7-8,10H2,1-2H3/b11-9+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 293.79 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 110026533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).