methyl (2S,4R,5R)-2,5-dimethylpiperidine-4-carboxylate;hydrochloride

C9H18ClNO2 — CID 146082536

IUPACmethyl (2S,4R,5R)-2,5-dimethylpiperidine-4-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](C)NC[C@@H]1C.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-6-5-10-7(2)4-8(6)9(11)12-3;/h6-8,10H,4-5H2,1-3H3;1H/t6-,7-,8+;/m0./s1
InChIKeyZEHDDPSCRQZALU-CGJXVAEWSA-N
MW207.70 g/mol
LogP1.22
Rot. Bonds1

About methyl (2S,4R,5R)-2,5-dimethylpiperidine-4-carboxylate;hydrochloride

methyl (2S,4R,5R)-2,5-dimethylpiperidine-4-carboxylate;hydrochloride (PubChem CID 146082536) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is methyl (2S,4R,5R)-2,5-dimethylpiperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-2,5-dimethylpiperidine-4-carboxylate;hydrochloride
PubChem CID146082536
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Namemethyl (2S,4R,5R)-2,5-dimethylpiperidine-4-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](C)NC[C@@H]1C.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-6-5-10-7(2)4-8(6)9(11)12-3;/h6-8,10H,4-5H2,1-3H3;1H/t6-,7-,8+;/m0./s1
InChIKeyZEHDDPSCRQZALU-CGJXVAEWSA-N
XLogP1.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R)-2,5-dimethylpiperidine-4-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4R,5R)-2,5-dimethylpiperidine-4-carboxylate;hydrochloride (CID 146082536) is methyl (2S,4R,5R)-2,5-dimethylpiperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4R,5R)-2,5-dimethylpiperidine-4-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4R,5R)-2,5-dimethylpiperidine-4-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@H](C)NC[C@@H]1C.Cl.
What is the InChIKey of methyl (2S,4R,5R)-2,5-dimethylpiperidine-4-carboxylate;hydrochloride?
The InChIKey is ZEHDDPSCRQZALU-CGJXVAEWSA-N. The full InChI is InChI=1S/C9H17NO2.ClH/c1-6-5-10-7(2)4-8(6)9(11)12-3;/h6-8,10H,4-5H2,1-3H3;1H/t6-,7-,8+;/m0./s1.
What are the key properties of methyl (2S,4R,5R)-2,5-dimethylpiperidine-4-carboxylate;hydrochloride?
methyl (2S,4R,5R)-2,5-dimethylpiperidine-4-carboxylate;hydrochloride has a molecular weight of 207.70 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R)-2,5-dimethylpiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 146082536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).