(2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid

C15H15Cl2NO3 — CID 79035391

IUPAC(2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCCN1C(=O)C=Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H15Cl2NO3/c16-11-5-6-12(17)10(9-11)4-7-14(19)18-8-2-1-3-13(18)15(20)21/h4-7,9,13H,1-3,8H2,(H,20,21)/t13-/m1/s1
InChIKeyCTTLGZAGONNNAF-CYBMUJFWSA-N
MW328.19 g/mol
LogP3.47
Rot. Bonds3

About (2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid

(2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid (PubChem CID 79035391) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.19 g/mol. Its IUPAC name is (2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
PubChem CID79035391
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name(2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCCN1C(=O)C=Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H15Cl2NO3/c16-11-5-6-12(17)10(9-11)4-7-14(19)18-8-2-1-3-13(18)15(20)21/h4-7,9,13H,1-3,8H2,(H,20,21)/t13-/m1/s1
InChIKeyCTTLGZAGONNNAF-CYBMUJFWSA-N
XLogP3.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.47
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-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43239448
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
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43092074
(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92928090
1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43239931
(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92924484
(2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92919828
1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 42893841
1-[(2,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61183509
(E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 102784679
1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
CID 77047168

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid (CID 79035391) is (2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid is O=C(O)[C@H]1CCCCN1C(=O)C=Cc1cc(Cl)ccc1Cl.
What is the InChIKey of (2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid?
The InChIKey is CTTLGZAGONNNAF-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c16-11-5-6-12(17)10(9-11)4-7-14(19)18-8-2-1-3-13(18)15(20)21/h4-7,9,13H,1-3,8H2,(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid?
(2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid has a molecular weight of 328.19 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 79035391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).