(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

C14H13Cl2NO3 — CID 92928090

IUPAC(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NO3/c15-10-5-3-9(8-11(10)16)4-6-13(18)17-7-1-2-12(17)14(19)20/h3-6,8,12H,1-2,7H2,(H,19,20)/b6-4+/t12-/m0/s1
InChIKeyWQRVQRJIEYKNHK-FUEXJSSKSA-N
MW314.17 g/mol
LogP3.08
Rot. Bonds3

About (2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 92928090) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is (2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID92928090
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NO3/c15-10-5-3-9(8-11(10)16)4-6-13(18)17-7-1-2-12(17)14(19)20/h3-6,8,12H,1-2,7H2,(H,19,20)/b6-4+/t12-/m0/s1
InChIKeyWQRVQRJIEYKNHK-FUEXJSSKSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.08
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

1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43092074
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43092189
(2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 51885587
1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43355566
1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43239448
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
(2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 79035391
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
(2R)-1-[3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922252
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 126775355
(2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922281

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 92928090) is (2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WQRVQRJIEYKNHK-FUEXJSSKSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c15-10-5-3-9(8-11(10)16)4-6-13(18)17-7-1-2-12(17)14(19)20/h3-6,8,12H,1-2,7H2,(H,19,20)/b6-4+/t12-/m0/s1.
What are the key properties of (2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 314.17 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 92928090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).