[(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate

C13H16ClNO2 — CID 806606

IUPAC[(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate
SMILESCN1CCC[C@@H](OC(=O)c2ccccc2Cl)C1
InChIInChI=1S/C13H16ClNO2/c1-15-8-4-5-10(9-15)17-13(16)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m1/s1
InChIKeyQHKYGRMPOPQKTQ-SNVBAGLBSA-N
MW253.73 g/mol
LogP2.59
Rot. Bonds2

About [(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate

[(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate (PubChem CID 806606) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is [(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate
PubChem CID806606
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name[(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate
SMILESCN1CCC[C@@H](OC(=O)c2ccccc2Cl)C1
InChIInChI=1S/C13H16ClNO2/c1-15-8-4-5-10(9-15)17-13(16)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m1/s1
InChIKeyQHKYGRMPOPQKTQ-SNVBAGLBSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate
CID 805331
(1-methylpiperidin-3-yl) 2-bromobenzoate
CID 4991215
[(3R)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
CID 769610
[(3R)-1-methylpiperidin-3-yl] 4-fluorobenzoate
CID 844358
(1-methylpiperidin-3-yl) 2-phenylacetate
CID 86143291
(1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride
CID 44660313
[(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate
CID 2375076
(1-methylpiperidin-3-yl) 2-hydroxy-2-phenylacetate
CID 118541578
(1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate
CID 113333484
(1-methylpiperidin-3-yl) 4-cyanobenzoate
CID 4171248
[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate
CID 905590
(1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride
CID 2928387

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate?
The IUPAC name of [(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate (CID 806606) is [(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate.
What is the SMILES notation for [(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate?
The canonical SMILES for [(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate is CN1CCC[C@@H](OC(=O)c2ccccc2Cl)C1.
What is the InChIKey of [(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate?
The InChIKey is QHKYGRMPOPQKTQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-15-8-4-5-10(9-15)17-13(16)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m1/s1.
What are the key properties of [(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate?
[(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate has a molecular weight of 253.73 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate is sourced from PubChem (CID 806606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).