methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate

C15H20BrNO2 — CID 83983260

IUPACmethyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrNO2/c1-19-15(18)10-12-6-8-17(9-7-12)11-13-2-4-14(16)5-3-13/h2-5,12H,6-11H2,1H3
InChIKeyXLAVUVXBHSUDQV-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.22
Rot. Bonds4

About methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate

methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate (PubChem CID 83983260) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate
PubChem CID83983260
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Namemethyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrNO2/c1-19-15(18)10-12-6-8-17(9-7-12)11-13-2-4-14(16)5-3-13/h2-5,12H,6-11H2,1H3
InChIKeyXLAVUVXBHSUDQV-UHFFFAOYSA-N
XLogP3.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 17221672
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606346
methyl 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]acetate
CID 16767490
methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980816
methyl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980671
1-[(4-bromophenyl)methyl]-4-ethylpiperidine
CID 63456491
acetyl 2-(1-benzylpiperidin-4-yl)acetate
CID 175102662
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681
propan-2-yl 2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]acetate
CID 83983182
methyl 3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]propanoate
CID 83983363
methane;methyl 2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 78582440

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate (CID 83983260) is methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate?
The InChIKey is XLAVUVXBHSUDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-19-15(18)10-12-6-8-17(9-7-12)11-13-2-4-14(16)5-3-13/h2-5,12H,6-11H2,1H3.
What are the key properties of methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate?
methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate has a molecular weight of 326.23 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 83983260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).