ethyl 2-[4-[(3S)-3-(4-bromo-3-methylphenoxy)butyl]piperidin-1-yl]acetate

C20H30BrNO3 — CID 170322324

IUPACethyl 2-[4-[(3S)-3-(4-bromo-3-methylphenoxy)butyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(CC[C@H](C)Oc2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C20H30BrNO3/c1-4-24-20(23)14-22-11-9-17(10-12-22)6-5-16(3)25-18-7-8-19(21)15(2)13-18/h7-8,13,16-17H,4-6,9-12,14H2,1-3H3/t16-/m0/s1
InChIKeyZVNUSGQOHJBDOD-INIZCTEOSA-N
MW412.37 g/mol
LogP4.58
Rot. Bonds8

About ethyl 2-[4-[(3S)-3-(4-bromo-3-methylphenoxy)butyl]piperidin-1-yl]acetate

ethyl 2-[4-[(3S)-3-(4-bromo-3-methylphenoxy)butyl]piperidin-1-yl]acetate (PubChem CID 170322324) has the molecular formula C20H30BrNO3 and a molecular weight of 412.37 g/mol. Its IUPAC name is ethyl 2-[4-[(3S)-3-(4-bromo-3-methylphenoxy)butyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3S)-3-(4-bromo-3-methylphenoxy)butyl]piperidin-1-yl]acetate
PubChem CID170322324
Molecular FormulaC20H30BrNO3
Molecular Weight412.37 g/mol
Exact Mass411.14
IUPAC Nameethyl 2-[4-[(3S)-3-(4-bromo-3-methylphenoxy)butyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(CC[C@H](C)Oc2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C20H30BrNO3/c1-4-24-20(23)14-22-11-9-17(10-12-22)6-5-16(3)25-18-7-8-19(21)15(2)13-18/h7-8,13,16-17H,4-6,9-12,14H2,1-3H3/t16-/m0/s1
InChIKeyZVNUSGQOHJBDOD-INIZCTEOSA-N
XLogP4.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3S)-3-(4-bromo-3-methylphenoxy)butyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(3S)-3-(4-bromo-3-methylphenoxy)butyl]piperidin-1-yl]acetate (CID 170322324) is ethyl 2-[4-[(3S)-3-(4-bromo-3-methylphenoxy)butyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(3S)-3-(4-bromo-3-methylphenoxy)butyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(3S)-3-(4-bromo-3-methylphenoxy)butyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(CC[C@H](C)Oc2ccc(Br)c(C)c2)CC1.
What is the InChIKey of ethyl 2-[4-[(3S)-3-(4-bromo-3-methylphenoxy)butyl]piperidin-1-yl]acetate?
The InChIKey is ZVNUSGQOHJBDOD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30BrNO3/c1-4-24-20(23)14-22-11-9-17(10-12-22)6-5-16(3)25-18-7-8-19(21)15(2)13-18/h7-8,13,16-17H,4-6,9-12,14H2,1-3H3/t16-/m0/s1.
What are the key properties of ethyl 2-[4-[(3S)-3-(4-bromo-3-methylphenoxy)butyl]piperidin-1-yl]acetate?
ethyl 2-[4-[(3S)-3-(4-bromo-3-methylphenoxy)butyl]piperidin-1-yl]acetate has a molecular weight of 412.37 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3S)-3-(4-bromo-3-methylphenoxy)butyl]piperidin-1-yl]acetate is sourced from PubChem (CID 170322324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).