[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate

C17H25ClNO2+ — CID 7066433

IUPAC[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate
SMILESC[C@H](C[NH+]1[C@H](C)CCC[C@@H]1C)OC(=O)c1ccccc1Cl
InChIInChI=1S/C17H24ClNO2/c1-12-7-6-8-13(2)19(12)11-14(3)21-17(20)15-9-4-5-10-16(15)18/h4-5,9-10,12-14H,6-8,11H2,1-3H3/p+1/t12-,13+,14-/m1/s1
InChIKeyUZHMQBMKYWOFAJ-HZSPNIEDSA-O
MW310.84 g/mol
LogP2.73
Rot. Bonds4

About [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate

[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate (PubChem CID 7066433) has the molecular formula C17H25ClNO2+ and a molecular weight of 310.84 g/mol. Its IUPAC name is [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate
PubChem CID7066433
Molecular FormulaC17H25ClNO2+
Molecular Weight310.84 g/mol
Exact Mass310.16
IUPAC Name[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate
SMILESC[C@H](C[NH+]1[C@H](C)CCC[C@@H]1C)OC(=O)c1ccccc1Cl
InChIInChI=1S/C17H24ClNO2/c1-12-7-6-8-13(2)19(12)11-14(3)21-17(20)15-9-4-5-10-16(15)18/h4-5,9-10,12-14H,6-8,11H2,1-3H3/p+1/t12-,13+,14-/m1/s1
InChIKeyUZHMQBMKYWOFAJ-HZSPNIEDSA-O
XLogP2.73
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.84
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate
CID 6937715
1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate
CID 4139251
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate
CID 4139253
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate
CID 6937718
[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate
CID 7066427
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate
CID 11870132
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate
CID 755745
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477010
1-morpholin-4-ylpropan-2-yl 2-chlorobenzoate;hydrochloride
CID 2913162
1-acetyloxyethyl 2-chlorobenzoate
CID 122391489
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate
CID 7066422
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate
CID 3954473

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate?
The IUPAC name of [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate (CID 7066433) is [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate.
What is the SMILES notation for [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate?
The canonical SMILES for [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate is C[C@H](C[NH+]1[C@H](C)CCC[C@@H]1C)OC(=O)c1ccccc1Cl.
What is the InChIKey of [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate?
The InChIKey is UZHMQBMKYWOFAJ-HZSPNIEDSA-O. The full InChI is InChI=1S/C17H24ClNO2/c1-12-7-6-8-13(2)19(12)11-14(3)21-17(20)15-9-4-5-10-16(15)18/h4-5,9-10,12-14H,6-8,11H2,1-3H3/p+1/t12-,13+,14-/m1/s1.
What are the key properties of [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate?
[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate has a molecular weight of 310.84 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate is sourced from PubChem (CID 7066433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).