tert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate

C21H25BrN2O2 — CID 123805477

IUPACtert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate
SMILESC/C(=N\c1ccc2cc(Br)ccc2c1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H25BrN2O2/c1-14(17-9-10-24(13-17)20(25)26-21(2,3)4)23-19-8-6-15-11-18(22)7-5-16(15)12-19/h5-8,11-12,17H,9-10,13H2,1-4H3/b23-14+
InChIKeyJNBNLWSTKQVDPO-OEAKJJBVSA-N
MW417.35 g/mol
LogP5.95
Rot. Bonds2

About tert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate (PubChem CID 123805477) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is tert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate
PubChem CID123805477
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Nametert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate
SMILESC/C(=N\c1ccc2cc(Br)ccc2c1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H25BrN2O2/c1-14(17-9-10-24(13-17)20(25)26-21(2,3)4)23-19-8-6-15-11-18(22)7-5-16(15)12-19/h5-8,11-12,17H,9-10,13H2,1-4H3/b23-14+
InChIKeyJNBNLWSTKQVDPO-OEAKJJBVSA-N
XLogP5.95
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-bromonaphthalen-2-yl)-N-prop-2-enylcarbamate
CID 134880783
tert-butyl (2S)-2-(7-bromo-6-fluoro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
CID 161976931
Tert-butyl 3-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 58185373
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58498908
tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498980
Tert-butyl 2-[[(6-bromonaphthalen-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 68383288
Tert-butyl 3-[1-[(6-bromonaphthalen-2-yl)amino]ethenyl]pyrrolidine-1-carboxylate
CID 68390136
Tert-butyl 3-(6-bromonaphthalen-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 68682686
tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate
CID 123439689
tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane
CID 158739017
tert-Butyl (6-bromonaphthalen-2-yl)(methyl)carbamate
CID 154725981
tert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 157380269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate (CID 123805477) is tert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate is C/C(=N\c1ccc2cc(Br)ccc2c1)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate?
The InChIKey is JNBNLWSTKQVDPO-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-14(17-9-10-24(13-17)20(25)26-21(2,3)4)23-19-8-6-15-11-18(22)7-5-16(15)12-19/h5-8,11-12,17H,9-10,13H2,1-4H3/b23-14+.
What are the key properties of tert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate has a molecular weight of 417.35 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123805477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).