(2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride

C14H28Cl2N2O4 — CID 171921042

IUPAC(2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride
SMILESC[C@@H]1CCN[C@@H](C(=O)O)C1.C[C@H]1CCN[C@H](C(=O)O)C1.Cl.Cl
InChIInChI=1S/2C7H13NO2.2ClH/c2*1-5-2-3-8-6(4-5)7(9)10;;/h2*5-6,8H,2-4H2,1H3,(H,9,10);2*1H/t2*5-,6-;;/m10../s1
InChIKeyUJHPUIHINRCFRU-UJBYFQBESA-N
MW359.29 g/mol
LogP1.76
Rot. Bonds2

About (2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride

(2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride (PubChem CID 171921042) has the molecular formula C14H28Cl2N2O4 and a molecular weight of 359.29 g/mol. Its IUPAC name is (2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride
PubChem CID171921042
Molecular FormulaC14H28Cl2N2O4
Molecular Weight359.29 g/mol
Exact Mass358.14
IUPAC Name(2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride
SMILESC[C@@H]1CCN[C@@H](C(=O)O)C1.C[C@H]1CCN[C@H](C(=O)O)C1.Cl.Cl
InChIInChI=1S/2C7H13NO2.2ClH/c2*1-5-2-3-8-6(4-5)7(9)10;;/h2*5-6,8H,2-4H2,1H3,(H,9,10);2*1H/t2*5-,6-;;/m10../s1
InChIKeyUJHPUIHINRCFRU-UJBYFQBESA-N
XLogP1.76
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride?
The IUPAC name of (2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride (CID 171921042) is (2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for (2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride?
The canonical SMILES for (2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride is C[C@@H]1CCN[C@@H](C(=O)O)C1.C[C@H]1CCN[C@H](C(=O)O)C1.Cl.Cl.
What is the InChIKey of (2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride?
The InChIKey is UJHPUIHINRCFRU-UJBYFQBESA-N. The full InChI is InChI=1S/2C7H13NO2.2ClH/c2*1-5-2-3-8-6(4-5)7(9)10;;/h2*5-6,8H,2-4H2,1H3,(H,9,10);2*1H/t2*5-,6-;;/m10../s1.
What are the key properties of (2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride?
(2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride has a molecular weight of 359.29 g/mol, XLogP of 1.76, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 171921042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).