(3R,5S)-1-prop-2-enyl-5-[(2R)-1,2,3,6-tetrahydropyridin-2-yl]piperidine-3-carboxylic acid

C14H22N2O2 — CID 162400794

IUPAC(3R,5S)-1-prop-2-enyl-5-[(2R)-1,2,3,6-tetrahydropyridin-2-yl]piperidine-3-carboxylic acid
SMILESC=CCN1C[C@H](C(=O)O)C[C@H]([C@H]2CC=CCN2)C1
InChIInChI=1S/C14H22N2O2/c1-2-7-16-9-11(8-12(10-16)14(17)18)13-5-3-4-6-15-13/h2-4,11-13,15H,1,5-10H2,(H,17,18)/t11-,12+,13+/m0/s1
InChIKeyWCEPMIFQJNVHAE-YNEHKIRRSA-N
MW250.34 g/mol
LogP1.11
Rot. Bonds4

About (3R,5S)-1-prop-2-enyl-5-[(2R)-1,2,3,6-tetrahydropyridin-2-yl]piperidine-3-carboxylic acid

(3R,5S)-1-prop-2-enyl-5-[(2R)-1,2,3,6-tetrahydropyridin-2-yl]piperidine-3-carboxylic acid (PubChem CID 162400794) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3R,5S)-1-prop-2-enyl-5-[(2R)-1,2,3,6-tetrahydropyridin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-1-prop-2-enyl-5-[(2R)-1,2,3,6-tetrahydropyridin-2-yl]piperidine-3-carboxylic acid
PubChem CID162400794
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(3R,5S)-1-prop-2-enyl-5-[(2R)-1,2,3,6-tetrahydropyridin-2-yl]piperidine-3-carboxylic acid
SMILESC=CCN1C[C@H](C(=O)O)C[C@H]([C@H]2CC=CCN2)C1
InChIInChI=1S/C14H22N2O2/c1-2-7-16-9-11(8-12(10-16)14(17)18)13-5-3-4-6-15-13/h2-4,11-13,15H,1,5-10H2,(H,17,18)/t11-,12+,13+/m0/s1
InChIKeyWCEPMIFQJNVHAE-YNEHKIRRSA-N
XLogP1.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-prop-2-enyl-5-[(2R)-1,2,3,6-tetrahydropyridin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-1-prop-2-enyl-5-[(2R)-1,2,3,6-tetrahydropyridin-2-yl]piperidine-3-carboxylic acid (CID 162400794) is (3R,5S)-1-prop-2-enyl-5-[(2R)-1,2,3,6-tetrahydropyridin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-1-prop-2-enyl-5-[(2R)-1,2,3,6-tetrahydropyridin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-1-prop-2-enyl-5-[(2R)-1,2,3,6-tetrahydropyridin-2-yl]piperidine-3-carboxylic acid is C=CCN1C[C@H](C(=O)O)C[C@H]([C@H]2CC=CCN2)C1.
What is the InChIKey of (3R,5S)-1-prop-2-enyl-5-[(2R)-1,2,3,6-tetrahydropyridin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is WCEPMIFQJNVHAE-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-2-7-16-9-11(8-12(10-16)14(17)18)13-5-3-4-6-15-13/h2-4,11-13,15H,1,5-10H2,(H,17,18)/t11-,12+,13+/m0/s1.
What are the key properties of (3R,5S)-1-prop-2-enyl-5-[(2R)-1,2,3,6-tetrahydropyridin-2-yl]piperidine-3-carboxylic acid?
(3R,5S)-1-prop-2-enyl-5-[(2R)-1,2,3,6-tetrahydropyridin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-prop-2-enyl-5-[(2R)-1,2,3,6-tetrahydropyridin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 162400794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).