[2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate

C17H22BrN3O3 — CID 129434418

IUPAC[2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=NNC(=O)COC(=O)c1cc(Br)c[nH]1)C2
InChIInChI=1S/C17H22BrN3O3/c1-16(2)10-4-5-17(16,3)13(6-10)20-21-14(22)9-24-15(23)12-7-11(18)8-19-12/h7-8,10,19H,4-6,9H2,1-3H3,(H,21,22)/t10-,17+/m0/s1
InChIKeyYZDNJWPZCFMARE-DYZYQPBXSA-N
MW396.29 g/mol
LogP3.25
Rot. Bonds4

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

[2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 129434418) has the molecular formula C17H22BrN3O3 and a molecular weight of 396.29 g/mol. Its IUPAC name is [2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID129434418
Molecular FormulaC17H22BrN3O3
Molecular Weight396.29 g/mol
Exact Mass395.08
IUPAC Name[2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=NNC(=O)COC(=O)c1cc(Br)c[nH]1)C2
InChIInChI=1S/C17H22BrN3O3/c1-16(2)10-4-5-17(16,3)13(6-10)20-21-14(22)9-24-15(23)12-7-11(18)8-19-12/h7-8,10,19H,4-6,9H2,1-3H3,(H,21,22)/t10-,17+/m0/s1
InChIKeyYZDNJWPZCFMARE-DYZYQPBXSA-N
XLogP3.25
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549308
[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549314
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 1H-pyrrole-2-carboxylate
CID 8549687
[2-(3-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 17462203
[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 17462693
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 17462695
[2-(2-ethylanilino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 17463781
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 17463790
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 17464083
[2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 17470373
[1-(benzylamino)-1-oxobutan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
CID 17476512
[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18101010

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 129434418) is [2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate is CC1(C)[C@H]2CC[C@]1(C)C(=NNC(=O)COC(=O)c1cc(Br)c[nH]1)C2.
What is the InChIKey of [2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is YZDNJWPZCFMARE-DYZYQPBXSA-N. The full InChI is InChI=1S/C17H22BrN3O3/c1-16(2)10-4-5-17(16,3)13(6-10)20-21-14(22)9-24-15(23)12-7-11(18)8-19-12/h7-8,10,19H,4-6,9H2,1-3H3,(H,21,22)/t10-,17+/m0/s1.
What are the key properties of [2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 396.29 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 129434418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).