[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

C20H26BrNO3 — CID 98306487

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c(C)n1C
InChIInChI=1S/C20H26BrNO3/c1-12-4-16(13(2)22(12)3)17(23)10-25-18(24)19-6-14-5-15(7-19)9-20(21,8-14)11-19/h4,14-15H,5-11H2,1-3H3/t14-,15-,19?,20?/m1/s1
InChIKeyRLBZIAOBBRHRQD-SNEKZUEESA-N
MW408.34 g/mol
LogP4.10
Rot. Bonds4

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 98306487) has the molecular formula C20H26BrNO3 and a molecular weight of 408.34 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
PubChem CID98306487
Molecular FormulaC20H26BrNO3
Molecular Weight408.34 g/mol
Exact Mass407.11
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c(C)n1C
InChIInChI=1S/C20H26BrNO3/c1-12-4-16(13(2)22(12)3)17(23)10-25-18(24)19-6-14-5-15(7-19)9-20(21,8-14)11-19/h4,14-15H,5-11H2,1-3H3/t14-,15-,19?,20?/m1/s1
InChIKeyRLBZIAOBBRHRQD-SNEKZUEESA-N
XLogP4.10
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (CID 98306487) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is Cc1cc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is RLBZIAOBBRHRQD-SNEKZUEESA-N. The full InChI is InChI=1S/C20H26BrNO3/c1-12-4-16(13(2)22(12)3)17(23)10-25-18(24)19-6-14-5-15(7-19)9-20(21,8-14)11-19/h4,14-15H,5-11H2,1-3H3/t14-,15-,19?,20?/m1/s1.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 408.34 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 98306487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).