[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-bromo-1H-pyrrole-2-carboxylate

C17H23BrN2O3 — CID 18101010

IUPAC[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(NC(=O)COC(=O)c1cc(Br)c[nH]1)C2
InChIInChI=1S/C17H23BrN2O3/c1-16(2)10-4-5-17(16,3)13(6-10)20-14(21)9-23-15(22)12-7-11(18)8-19-12/h7-8,10,13,19H,4-6,9H2,1-3H3,(H,20,21)
InChIKeyUZYQAZCMISHAOM-UHFFFAOYSA-N
MW383.29 g/mol
LogP3.27
Rot. Bonds4

About [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 18101010) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID18101010
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(NC(=O)COC(=O)c1cc(Br)c[nH]1)C2
InChIInChI=1S/C17H23BrN2O3/c1-16(2)10-4-5-17(16,3)13(6-10)20-14(21)9-23-15(22)12-7-11(18)8-19-12/h7-8,10,13,19H,4-6,9H2,1-3H3,(H,20,21)
InChIKeyUZYQAZCMISHAOM-UHFFFAOYSA-N
XLogP3.27
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 17499324
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 17463787
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
CID 17486887
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18169773
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203648
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203727
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203752
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203757
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203774
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18228026
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
CID 25569837
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
CID 25569842

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 18101010) is [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-bromo-1H-pyrrole-2-carboxylate is CC1(C)C2CCC1(C)C(NC(=O)COC(=O)c1cc(Br)c[nH]1)C2.
What is the InChIKey of [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is UZYQAZCMISHAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-16(2)10-4-5-17(16,3)13(6-10)20-14(21)9-23-15(22)12-7-11(18)8-19-12/h7-8,10,13,19H,4-6,9H2,1-3H3,(H,20,21).
What are the key properties of [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 383.29 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18101010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).