tert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-1-carboxylate

C21H26BrNO2 — CID 58185538

IUPACtert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCc1ccc2cc(Br)ccc2c1
InChIInChI=1S/C21H26BrNO2/c1-21(2,3)25-20(24)23-12-4-5-19(23)11-7-15-6-8-17-14-18(22)10-9-16(17)13-15/h6,8-10,13-14,19H,4-5,7,11-12H2,1-3H3
InChIKeyVJMQNYNWPJKKML-UHFFFAOYSA-N
MW404.35 g/mol
LogP5.93
Rot. Bonds3

About tert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 58185538) has the molecular formula C21H26BrNO2 and a molecular weight of 404.35 g/mol. Its IUPAC name is tert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-1-carboxylate
PubChem CID58185538
Molecular FormulaC21H26BrNO2
Molecular Weight404.35 g/mol
Exact Mass403.11
IUPAC Nametert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCc1ccc2cc(Br)ccc2c1
InChIInChI=1S/C21H26BrNO2/c1-21(2,3)25-20(24)23-12-4-5-19(23)11-7-15-6-8-17-14-18(22)10-9-16(17)13-15/h6,8-10,13-14,19H,4-5,7,11-12H2,1-3H3
InChIKeyVJMQNYNWPJKKML-UHFFFAOYSA-N
XLogP5.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-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

Related Compounds

tert-butyl (2R)-2-(naphthalen-2-yl)pyrrolidine-1-carboxylate
CID 53469485
tert-butyl 7-bromo-9b-[(4-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 122675902
tert-butyl (3aR,9bS)-7-bromo-9b-[(4-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 122675903
tert-butyl (3aS,9bR)-7-bromo-9b-[(4-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 122675906
tert-butyl 7-bromo-9b-[(3-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 122675942
tert-butyl (2S)-2-naphthalen-2-ylpyrrolidine-1-carboxylate
CID 15189988
tert-butyl (2R)-4-methylidene-2-naphthalen-2-ylpyrrolidine-1-carboxylate
CID 134940344
Tert-butyl 2-ethenyl-5-naphthalen-2-ylpyrrolidine-1-carboxylate
CID 134960981
Tert-butyl 2-(naphthalen-1-ylmethyl)pyrrolidine-1-carboxylate
CID 135066550
tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 157246756
tert-butyl N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)carbamate
CID 165929605
tert-butyl 4-[(E)-2-(4-bromo-2,6-dimethylphenyl)vinyl]piperidine-1-carboxylate
CID 9977921

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-1-carboxylate (CID 58185538) is tert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CCc1ccc2cc(Br)ccc2c1.
What is the InChIKey of tert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is VJMQNYNWPJKKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO2/c1-21(2,3)25-20(24)23-12-4-5-19(23)11-7-15-6-8-17-14-18(22)10-9-16(17)13-15/h6,8-10,13-14,19H,4-5,7,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 404.35 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58185538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).