1-(2-cyanoprop-2-enyl)piperidine-4-carboxylic acid

C10H14N2O2 — CID 13037608

IUPAC1-(2-cyanoprop-2-enyl)piperidine-4-carboxylic acid
SMILESC=C(C#N)CN1CCC(C(=O)O)CC1
InChIInChI=1S/C10H14N2O2/c1-8(6-11)7-12-4-2-9(3-5-12)10(13)14/h9H,1-5,7H2,(H,13,14)
InChIKeyQTDDQMUNSRFTHJ-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.86
Rot. Bonds3

About 1-(2-cyanoprop-2-enyl)piperidine-4-carboxylic acid

1-(2-cyanoprop-2-enyl)piperidine-4-carboxylic acid (PubChem CID 13037608) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-(2-cyanoprop-2-enyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyanoprop-2-enyl)piperidine-4-carboxylic acid
PubChem CID13037608
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name1-(2-cyanoprop-2-enyl)piperidine-4-carboxylic acid
SMILESC=C(C#N)CN1CCC(C(=O)O)CC1
InChIInChI=1S/C10H14N2O2/c1-8(6-11)7-12-4-2-9(3-5-12)10(13)14/h9H,1-5,7H2,(H,13,14)
InChIKeyQTDDQMUNSRFTHJ-UHFFFAOYSA-N
XLogP0.86
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoprop-2-enyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-cyanoprop-2-enyl)piperidine-4-carboxylic acid (CID 13037608) is 1-(2-cyanoprop-2-enyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-cyanoprop-2-enyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-cyanoprop-2-enyl)piperidine-4-carboxylic acid is C=C(C#N)CN1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(2-cyanoprop-2-enyl)piperidine-4-carboxylic acid?
The InChIKey is QTDDQMUNSRFTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-8(6-11)7-12-4-2-9(3-5-12)10(13)14/h9H,1-5,7H2,(H,13,14).
What are the key properties of 1-(2-cyanoprop-2-enyl)piperidine-4-carboxylic acid?
1-(2-cyanoprop-2-enyl)piperidine-4-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoprop-2-enyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 13037608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).