(3R,4R,5R)-5-[(1S)-1-fluoroethyl]piperidine-3,4-dicarbaldehyde;hydrochloride

C9H15ClFNO2 — CID 90074971

IUPAC(3R,4R,5R)-5-[(1S)-1-fluoroethyl]piperidine-3,4-dicarbaldehyde;hydrochloride
SMILESC[C@H](F)[C@H]1CNC[C@H](C=O)[C@H]1C=O.Cl
InChIInChI=1S/C9H14FNO2.ClH/c1-6(10)8-3-11-2-7(4-12)9(8)5-13;/h4-9,11H,2-3H2,1H3;1H/t6-,7+,8+,9+;/m0./s1
InChIKeyIMTATGQDUGZMAP-WWTDWBKBSA-N
MW223.67 g/mol
LogP0.62
Rot. Bonds3

About (3R,4R,5R)-5-[(1S)-1-fluoroethyl]piperidine-3,4-dicarbaldehyde;hydrochloride

(3R,4R,5R)-5-[(1S)-1-fluoroethyl]piperidine-3,4-dicarbaldehyde;hydrochloride (PubChem CID 90074971) has the molecular formula C9H15ClFNO2 and a molecular weight of 223.67 g/mol. Its IUPAC name is (3R,4R,5R)-5-[(1S)-1-fluoroethyl]piperidine-3,4-dicarbaldehyde;hydrochloride.

Molecular Properties

Compound Name(3R,4R,5R)-5-[(1S)-1-fluoroethyl]piperidine-3,4-dicarbaldehyde;hydrochloride
PubChem CID90074971
Molecular FormulaC9H15ClFNO2
Molecular Weight223.67 g/mol
Exact Mass223.08
IUPAC Name(3R,4R,5R)-5-[(1S)-1-fluoroethyl]piperidine-3,4-dicarbaldehyde;hydrochloride
SMILESC[C@H](F)[C@H]1CNC[C@H](C=O)[C@H]1C=O.Cl
InChIInChI=1S/C9H14FNO2.ClH/c1-6(10)8-3-11-2-7(4-12)9(8)5-13;/h4-9,11H,2-3H2,1H3;1H/t6-,7+,8+,9+;/m0./s1
InChIKeyIMTATGQDUGZMAP-WWTDWBKBSA-N
XLogP0.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.67
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4R,5R)-5-[(1S)-1-fluoroethyl]piperidine-3,4-dicarbaldehyde;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-[(1S)-1-fluoroethyl]piperidine-3,4-dicarbaldehyde;hydrochloride?
The IUPAC name of (3R,4R,5R)-5-[(1S)-1-fluoroethyl]piperidine-3,4-dicarbaldehyde;hydrochloride (CID 90074971) is (3R,4R,5R)-5-[(1S)-1-fluoroethyl]piperidine-3,4-dicarbaldehyde;hydrochloride.
What is the SMILES notation for (3R,4R,5R)-5-[(1S)-1-fluoroethyl]piperidine-3,4-dicarbaldehyde;hydrochloride?
The canonical SMILES for (3R,4R,5R)-5-[(1S)-1-fluoroethyl]piperidine-3,4-dicarbaldehyde;hydrochloride is C[C@H](F)[C@H]1CNC[C@H](C=O)[C@H]1C=O.Cl.
What is the InChIKey of (3R,4R,5R)-5-[(1S)-1-fluoroethyl]piperidine-3,4-dicarbaldehyde;hydrochloride?
The InChIKey is IMTATGQDUGZMAP-WWTDWBKBSA-N. The full InChI is InChI=1S/C9H14FNO2.ClH/c1-6(10)8-3-11-2-7(4-12)9(8)5-13;/h4-9,11H,2-3H2,1H3;1H/t6-,7+,8+,9+;/m0./s1.
What are the key properties of (3R,4R,5R)-5-[(1S)-1-fluoroethyl]piperidine-3,4-dicarbaldehyde;hydrochloride?
(3R,4R,5R)-5-[(1S)-1-fluoroethyl]piperidine-3,4-dicarbaldehyde;hydrochloride has a molecular weight of 223.67 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-[(1S)-1-fluoroethyl]piperidine-3,4-dicarbaldehyde;hydrochloride is sourced from PubChem (CID 90074971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).