1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate

C17H24ClNO2 — CID 4139253

IUPAC1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate
SMILESCC(CN1C(C)CCCC1C)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
InChIKeyUZHMQBMKYWOFAJ-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.15
Rot. Bonds4

About 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate

1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate (PubChem CID 4139253) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate
PubChem CID4139253
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate
SMILESCC(CN1C(C)CCCC1C)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
InChIKeyUZHMQBMKYWOFAJ-UHFFFAOYSA-N
XLogP4.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(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
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate
CID 755745
[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate
CID 7066433
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate
CID 11870139
1-morpholin-4-ylpropan-2-yl 2-chlorobenzoate;hydrochloride
CID 2913162
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride
CID 24761391
[(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
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
CID 6549568
1-piperidin-1-ylpropan-2-yl 2-methylbenzoate
CID 2928894
[(2R)-1-piperidin-1-ylpropan-2-yl] 2-iodobenzoate
CID 1327012

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate (CID 4139253) is 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate is CC(CN1C(C)CCCC1C)OC(=O)c1ccccc1Cl.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate?
The InChIKey is UZHMQBMKYWOFAJ-UHFFFAOYSA-N. 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.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate?
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate has a molecular weight of 309.84 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate is sourced from PubChem (CID 4139253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).