2-piperidin-1-ylethyl 4-bromobenzoate

C14H18BrNO2 — CID 755742

IUPAC2-piperidin-1-ylethyl 4-bromobenzoate
SMILESO=C(OCCN1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO2/c15-13-6-4-12(5-7-13)14(17)18-11-10-16-8-2-1-3-9-16/h4-7H,1-3,8-11H2
InChIKeyRZLUFADQSCWCAX-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.09
Rot. Bonds4

About 2-piperidin-1-ylethyl 4-bromobenzoate

2-piperidin-1-ylethyl 4-bromobenzoate (PubChem CID 755742) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 4-bromobenzoate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl 4-bromobenzoate
PubChem CID755742
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-piperidin-1-ylethyl 4-bromobenzoate
SMILESO=C(OCCN1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO2/c15-13-6-4-12(5-7-13)14(17)18-11-10-16-8-2-1-3-9-16/h4-7H,1-3,8-11H2
InChIKeyRZLUFADQSCWCAX-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-piperidin-1-ylethyl 4-fluorobenzoate
CID 755786
2-pyrrolidin-1-ylethyl 4-aminobenzoate
CID 10243125
2-piperidin-1-ylethyl 4-(dimethylamino)benzoate
CID 58027720
2-piperidin-1-ylethyl 4-prop-2-enoxybenzoate
CID 2294860
2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate
CID 3518904
ethyl 4-(2-piperidin-1-ylethoxycarbonylamino)benzoate
CID 23276159
2-piperidin-1-ylethyl 3-chlorobenzoate;hydrochloride
CID 2836409
2-piperidin-1-ylethyl 2-hydroxybenzoate
CID 12633972
2-pyrrolidin-1-ylethyl 4-(1-methyltetrazol-5-yl)benzoate
CID 23540946
2-piperidin-1-ylethyl 2-chlorobenzoate;hydrochloride
CID 6602660
2-piperidin-1-ylethyl 3-nitrobenzoate
CID 790139
3-cyclooctylpropyl 4-bromobenzoate
CID 123141211

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl 4-bromobenzoate?
The IUPAC name of 2-piperidin-1-ylethyl 4-bromobenzoate (CID 755742) is 2-piperidin-1-ylethyl 4-bromobenzoate.
What is the SMILES notation for 2-piperidin-1-ylethyl 4-bromobenzoate?
The canonical SMILES for 2-piperidin-1-ylethyl 4-bromobenzoate is O=C(OCCN1CCCCC1)c1ccc(Br)cc1.
What is the InChIKey of 2-piperidin-1-ylethyl 4-bromobenzoate?
The InChIKey is RZLUFADQSCWCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-13-6-4-12(5-7-13)14(17)18-11-10-16-8-2-1-3-9-16/h4-7H,1-3,8-11H2.
What are the key properties of 2-piperidin-1-ylethyl 4-bromobenzoate?
2-piperidin-1-ylethyl 4-bromobenzoate has a molecular weight of 312.21 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl 4-bromobenzoate is sourced from PubChem (CID 755742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).