tert-butyl N-[1-[2-(3-bromophenyl)ethyl]piperidin-4-yl]carbamate

C18H27BrN2O2 — CID 136532049

IUPACtert-butyl N-[1-[2-(3-bromophenyl)ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCc2cccc(Br)c2)CC1
InChIInChI=1S/C18H27BrN2O2/c1-18(2,3)23-17(22)20-16-8-11-21(12-9-16)10-7-14-5-4-6-15(19)13-14/h4-6,13,16H,7-12H2,1-3H3,(H,20,22)
InChIKeyNXLWDVRHKYSJJT-UHFFFAOYSA-N
MW383.33 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl N-[1-[2-(3-bromophenyl)ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(3-bromophenyl)ethyl]piperidin-4-yl]carbamate (PubChem CID 136532049) has the molecular formula C18H27BrN2O2 and a molecular weight of 383.33 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(3-bromophenyl)ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(3-bromophenyl)ethyl]piperidin-4-yl]carbamate
PubChem CID136532049
Molecular FormulaC18H27BrN2O2
Molecular Weight383.33 g/mol
Exact Mass382.13
IUPAC Nametert-butyl N-[1-[2-(3-bromophenyl)ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCc2cccc(Br)c2)CC1
InChIInChI=1S/C18H27BrN2O2/c1-18(2,3)23-17(22)20-16-8-11-21(12-9-16)10-7-14-5-4-6-15(19)13-14/h4-6,13,16H,7-12H2,1-3H3,(H,20,22)
InChIKeyNXLWDVRHKYSJJT-UHFFFAOYSA-N
XLogP3.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(3-bromophenyl)ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(3-bromophenyl)ethyl]piperidin-4-yl]carbamate (CID 136532049) is tert-butyl N-[1-[2-(3-bromophenyl)ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(3-bromophenyl)ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(3-bromophenyl)ethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CCc2cccc(Br)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-(3-bromophenyl)ethyl]piperidin-4-yl]carbamate?
The InChIKey is NXLWDVRHKYSJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O2/c1-18(2,3)23-17(22)20-16-8-11-21(12-9-16)10-7-14-5-4-6-15(19)13-14/h4-6,13,16H,7-12H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[1-[2-(3-bromophenyl)ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-(3-bromophenyl)ethyl]piperidin-4-yl]carbamate has a molecular weight of 383.33 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(3-bromophenyl)ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 136532049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).