2-[(3R,4S)-3-ethylpiperidin-4-yl]acetic acid;hydrochloride

C9H18ClNO2 — CID 70501863

IUPAC2-[(3R,4S)-3-ethylpiperidin-4-yl]acetic acid;hydrochloride
SMILESCC[C@H]1CNCC[C@H]1CC(=O)O.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-2-7-6-10-4-3-8(7)5-9(11)12;/h7-8,10H,2-6H2,1H3,(H,11,12);1H/t7-,8-;/m0./s1
InChIKeyCKVLWGMLJLJEEW-WSZWBAFRSA-N
MW207.70 g/mol
LogP1.52
Rot. Bonds3

About 2-[(3R,4S)-3-ethylpiperidin-4-yl]acetic acid;hydrochloride

2-[(3R,4S)-3-ethylpiperidin-4-yl]acetic acid;hydrochloride (PubChem CID 70501863) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is 2-[(3R,4S)-3-ethylpiperidin-4-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3R,4S)-3-ethylpiperidin-4-yl]acetic acid;hydrochloride
PubChem CID70501863
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Name2-[(3R,4S)-3-ethylpiperidin-4-yl]acetic acid;hydrochloride
SMILESCC[C@H]1CNCC[C@H]1CC(=O)O.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-2-7-6-10-4-3-8(7)5-9(11)12;/h7-8,10H,2-6H2,1H3,(H,11,12);1H/t7-,8-;/m0./s1
InChIKeyCKVLWGMLJLJEEW-WSZWBAFRSA-N
XLogP1.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-ethylpiperidin-4-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[(3R,4S)-3-ethylpiperidin-4-yl]acetic acid;hydrochloride (CID 70501863) is 2-[(3R,4S)-3-ethylpiperidin-4-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(3R,4S)-3-ethylpiperidin-4-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(3R,4S)-3-ethylpiperidin-4-yl]acetic acid;hydrochloride is CC[C@H]1CNCC[C@H]1CC(=O)O.Cl.
What is the InChIKey of 2-[(3R,4S)-3-ethylpiperidin-4-yl]acetic acid;hydrochloride?
The InChIKey is CKVLWGMLJLJEEW-WSZWBAFRSA-N. The full InChI is InChI=1S/C9H17NO2.ClH/c1-2-7-6-10-4-3-8(7)5-9(11)12;/h7-8,10H,2-6H2,1H3,(H,11,12);1H/t7-,8-;/m0./s1.
What are the key properties of 2-[(3R,4S)-3-ethylpiperidin-4-yl]acetic acid;hydrochloride?
2-[(3R,4S)-3-ethylpiperidin-4-yl]acetic acid;hydrochloride has a molecular weight of 207.70 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-ethylpiperidin-4-yl]acetic acid;hydrochloride is sourced from PubChem (CID 70501863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).