3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one

C13H13Cl2NO3 — CID 79410291

IUPAC3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H13Cl2NO3/c14-9-3-1-8(5-10(9)15)2-4-13(19)16-6-11(17)12(18)7-16/h1-5,11-12,17-18H,6-7H2/t11-,12+
InChIKeyJRBVMBRBAULGAS-TXEJJXNPSA-N
MW302.16 g/mol
LogP1.57
Rot. Bonds2

About 3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one

3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 79410291) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID79410291
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H13Cl2NO3/c14-9-3-1-8(5-10(9)15)2-4-13(19)16-6-11(17)12(18)7-16/h1-5,11-12,17-18H,6-7H2/t11-,12+
InChIKeyJRBVMBRBAULGAS-TXEJJXNPSA-N
XLogP1.57
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-fluorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671326
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid
CID 116681222
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544
(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56537880
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxamide
CID 18159123
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 106671500
(E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 103900140
(E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370705
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one (CID 79410291) is 3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccc(Cl)c(Cl)c1)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is JRBVMBRBAULGAS-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c14-9-3-1-8(5-10(9)15)2-4-13(19)16-6-11(17)12(18)7-16/h1-5,11-12,17-18H,6-7H2/t11-,12+.
What are the key properties of 3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one?
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 302.16 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 79410291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).