(1-methylpiperidin-3-yl) 2-bromobenzoate

C13H16BrNO2 — CID 4991215

IUPAC(1-methylpiperidin-3-yl) 2-bromobenzoate
SMILESCN1CCCC(OC(=O)c2ccccc2Br)C1
InChIInChI=1S/C13H16BrNO2/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
InChIKeyMTBWTESSKIGQPL-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.70
Rot. Bonds2

About (1-methylpiperidin-3-yl) 2-bromobenzoate

(1-methylpiperidin-3-yl) 2-bromobenzoate (PubChem CID 4991215) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl) 2-bromobenzoate.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl) 2-bromobenzoate
PubChem CID4991215
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(1-methylpiperidin-3-yl) 2-bromobenzoate
SMILESCN1CCCC(OC(=O)c2ccccc2Br)C1
InChIInChI=1S/C13H16BrNO2/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
InChIKeyMTBWTESSKIGQPL-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate
CID 806606
[(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate
CID 805331
[(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-3-yl) 2-hydroxy-2-phenylacetate
CID 118541578
[(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate
CID 2375076
(1-methylpiperidin-3-yl) 4-cyanobenzoate
CID 4171248
(1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate
CID 4145883
[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate
CID 905590
[(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate
CID 895719
(1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride
CID 2928387

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl) 2-bromobenzoate?
The IUPAC name of (1-methylpiperidin-3-yl) 2-bromobenzoate (CID 4991215) is (1-methylpiperidin-3-yl) 2-bromobenzoate.
What is the SMILES notation for (1-methylpiperidin-3-yl) 2-bromobenzoate?
The canonical SMILES for (1-methylpiperidin-3-yl) 2-bromobenzoate is CN1CCCC(OC(=O)c2ccccc2Br)C1.
What is the InChIKey of (1-methylpiperidin-3-yl) 2-bromobenzoate?
The InChIKey is MTBWTESSKIGQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/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.
What are the key properties of (1-methylpiperidin-3-yl) 2-bromobenzoate?
(1-methylpiperidin-3-yl) 2-bromobenzoate has a molecular weight of 298.18 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl) 2-bromobenzoate is sourced from PubChem (CID 4991215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).