[(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate

C14H18BrNO3 — CID 895719

IUPAC[(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate
SMILESCN1CCC[C@H](OC(=O)COc2ccc(Br)cc2)C1
InChIInChI=1S/C14H18BrNO3/c1-16-8-2-3-13(9-16)19-14(17)10-18-12-6-4-11(15)5-7-12/h4-7,13H,2-3,8-10H2,1H3/t13-/m0/s1
InChIKeyZNERHFHGOIDZBU-ZDUSSCGKSA-N
MW328.21 g/mol
LogP2.47
Rot. Bonds4

About [(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate

[(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate (PubChem CID 895719) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is [(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate
PubChem CID895719
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name[(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate
SMILESCN1CCC[C@H](OC(=O)COc2ccc(Br)cc2)C1
InChIInChI=1S/C14H18BrNO3/c1-16-8-2-3-13(9-16)19-14(17)10-18-12-6-4-11(15)5-7-12/h4-7,13H,2-3,8-10H2,1H3/t13-/m0/s1
InChIKeyZNERHFHGOIDZBU-ZDUSSCGKSA-N
XLogP2.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-methylpiperidin-3-yl] 2-(4-fluorophenoxy)acetate
CID 769252
[(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate
CID 1420492
[(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate
CID 2330703
(1-methylpiperidin-3-yl) 2-phenylacetate
CID 86143291
bis[(3R)-1-methylpiperidin-3-yl] pentanedioate
CID 6363199
methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate
CID 78918831
cyclohexyl 2-(4-chlorophenoxy)acetate
CID 836188
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66262292
(1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate
CID 4145883
1-[2-(4-bromophenoxy)ethyl]piperidin-3-ol
CID 60644915
[(3R)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
CID 769610
[(3R)-1-methylpiperidin-3-yl] 4-fluorobenzoate
CID 844358

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate (CID 895719) is [(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate is CN1CCC[C@H](OC(=O)COc2ccc(Br)cc2)C1.
What is the InChIKey of [(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate?
The InChIKey is ZNERHFHGOIDZBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-16-8-2-3-13(9-16)19-14(17)10-18-12-6-4-11(15)5-7-12/h4-7,13H,2-3,8-10H2,1H3/t13-/m0/s1.
What are the key properties of [(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate?
[(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate has a molecular weight of 328.21 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 895719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).