tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate

C18H23BrN2O4 — CID 66620541

IUPACtert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NCC(=O)c2ccc(Br)cc2)CCC1
InChIInChI=1S/C18H23BrN2O4/c1-17(2,3)25-16(24)21-18(9-4-10-18)15(23)20-11-14(22)12-5-7-13(19)8-6-12/h5-8H,4,9-11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyWFRVOAOQPQPFLV-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate

tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate (PubChem CID 66620541) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate
PubChem CID66620541
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Nametert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NCC(=O)c2ccc(Br)cc2)CCC1
InChIInChI=1S/C18H23BrN2O4/c1-17(2,3)25-16(24)21-18(9-4-10-18)15(23)20-11-14(22)12-5-7-13(19)8-6-12/h5-8H,4,9-11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyWFRVOAOQPQPFLV-UHFFFAOYSA-N
XLogP3.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate (CID 66620541) is tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)NCC(=O)c2ccc(Br)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate?
The InChIKey is WFRVOAOQPQPFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-17(2,3)25-16(24)21-18(9-4-10-18)15(23)20-11-14(22)12-5-7-13(19)8-6-12/h5-8H,4,9-11H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate?
tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate has a molecular weight of 411.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate is sourced from PubChem (CID 66620541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).