[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4,5-dibromothiophene-2-carboxylate

C17H21Br2NO3S — CID 5181198

IUPAC[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cc(Br)c(Br)s2)C1
InChIInChI=1S/C17H21Br2NO3S/c1-16(2)5-10-6-17(3,8-16)9-20(10)13(21)7-23-15(22)12-4-11(18)14(19)24-12/h4,10H,5-9H2,1-3H3
InChIKeyNXPNDGMGQPFWCG-UHFFFAOYSA-N
MW479.23 g/mol
LogP4.86
Rot. Bonds3

About [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4,5-dibromothiophene-2-carboxylate

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 5181198) has the molecular formula C17H21Br2NO3S and a molecular weight of 479.23 g/mol. Its IUPAC name is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4,5-dibromothiophene-2-carboxylate
PubChem CID5181198
Molecular FormulaC17H21Br2NO3S
Molecular Weight479.23 g/mol
Exact Mass476.96
IUPAC Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cc(Br)c(Br)s2)C1
InChIInChI=1S/C17H21Br2NO3S/c1-16(2)5-10-6-17(3,8-16)9-20(10)13(21)7-23-15(22)12-4-11(18)14(19)24-12/h4,10H,5-9H2,1-3H3
InChIKeyNXPNDGMGQPFWCG-UHFFFAOYSA-N
XLogP4.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.23
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4,5-dibromothiophene-2-carboxylate
CID 2490826
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-bromobenzoate
CID 98166180
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 23849906
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3,5-dichlorobenzoate
CID 2408442
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-fluorobenzoate
CID 23934326
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate
CID 7758828
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(4-bromophenyl)acetate
CID 7825859
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 11914472
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23992125
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate
CID 5102666
1-O-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-O-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-but-2-enedioate
CID 25389743
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate
CID 23965203

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4,5-dibromothiophene-2-carboxylate (CID 5181198) is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4,5-dibromothiophene-2-carboxylate is CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cc(Br)c(Br)s2)C1.
What is the InChIKey of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is NXPNDGMGQPFWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br2NO3S/c1-16(2)5-10-6-17(3,8-16)9-20(10)13(21)7-23-15(22)12-4-11(18)14(19)24-12/h4,10H,5-9H2,1-3H3.
What are the key properties of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4,5-dibromothiophene-2-carboxylate?
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 479.23 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 5181198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).