1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid

C15H17ClN2O2 — CID 114427570

IUPAC1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(c2cccc(Cl)c2C#N)C(C(=O)O)C1
InChIInChI=1S/C15H17ClN2O2/c1-2-10-6-7-18(14(8-10)15(19)20)13-5-3-4-12(16)11(13)9-17/h3-5,10,14H,2,6-8H2,1H3,(H,19,20)
InChIKeyNGQVWSZSVUVLTK-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.29
Rot. Bonds3

About 1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid

1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid (PubChem CID 114427570) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid
PubChem CID114427570
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(c2cccc(Cl)c2C#N)C(C(=O)O)C1
InChIInChI=1S/C15H17ClN2O2/c1-2-10-6-7-18(14(8-10)15(19)20)13-5-3-4-12(16)11(13)9-17/h3-5,10,14H,2,6-8H2,1H3,(H,19,20)
InChIKeyNGQVWSZSVUVLTK-UHFFFAOYSA-N
XLogP3.29
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427582
1-(5-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427574
4-ethyl-1-(2-sulfamoylphenyl)piperidine-2-carboxylic acid
CID 114427524
1-(2,3-dichlorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427256
2-chloro-6-[4-(methylaminomethyl)piperidin-1-yl]benzonitrile
CID 63249694
1-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114431245
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114430650
4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid
CID 114427517
2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile
CID 62497841
2-(4-amino-3-ethylpiperidin-1-yl)-6-chlorobenzonitrile
CID 81459606
1-(1,3-benzoxazol-2-yl)-4-ethylpiperidine-2-carboxylic acid
CID 114427658
4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
CID 114427504

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid (CID 114427570) is 1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid is CCC1CCN(c2cccc(Cl)c2C#N)C(C(=O)O)C1.
What is the InChIKey of 1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid?
The InChIKey is NGQVWSZSVUVLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-2-10-6-7-18(14(8-10)15(19)20)13-5-3-4-12(16)11(13)9-17/h3-5,10,14H,2,6-8H2,1H3,(H,19,20).
What are the key properties of 1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid?
1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid has a molecular weight of 292.77 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114427570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).