3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C14H15Cl2NO2 — CID 79028917

IUPAC3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(Cl)cc(Cl)c1)N1CCC[C@H]1CO
InChIInChI=1S/C14H15Cl2NO2/c15-11-6-10(7-12(16)8-11)3-4-14(19)17-5-1-2-13(17)9-18/h3-4,6-8,13,18H,1-2,5,9H2/t13-/m0/s1
InChIKeyNACPOUPWKYGIRC-ZDUSSCGKSA-N
MW300.19 g/mol
LogP2.99
Rot. Bonds3

About 3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 79028917) has the molecular formula C14H15Cl2NO2 and a molecular weight of 300.19 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID79028917
Molecular FormulaC14H15Cl2NO2
Molecular Weight300.19 g/mol
Exact Mass299.05
IUPAC Name3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(Cl)cc(Cl)c1)N1CCC[C@H]1CO
InChIInChI=1S/C14H15Cl2NO2/c15-11-6-10(7-12(16)8-11)3-4-14(19)17-5-1-2-13(17)9-18/h3-4,6-8,13,18H,1-2,5,9H2/t13-/m0/s1
InChIKeyNACPOUPWKYGIRC-ZDUSSCGKSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 52.99
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

3-(4-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79030316
3-(3,5-dichlorophenyl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76944035
3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029068
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 79029144
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 79029012
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
3-(1,3-benzodioxol-5-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76903603
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 61411290
3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029011
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 79029166
(E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 133170997
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 79028986

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 79028917) is 3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is O=C(C=Cc1cc(Cl)cc(Cl)c1)N1CCC[C@H]1CO.
What is the InChIKey of 3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NACPOUPWKYGIRC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15Cl2NO2/c15-11-6-10(7-12(16)8-11)3-4-14(19)17-5-1-2-13(17)9-18/h3-4,6-8,13,18H,1-2,5,9H2/t13-/m0/s1.
What are the key properties of 3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 300.19 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 79028917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).