tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate

C21H25BrFN3O5 — CID 170612180

IUPACtert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate
SMILESCOc1ccc([N+](=O)[O-])c(CC(C)N(Cc2cc(F)ccc2Br)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H25BrFN3O5/c1-13(10-17-18(26(28)29)8-9-19(24-17)30-5)25(20(27)31-21(2,3)4)12-14-11-15(23)6-7-16(14)22/h6-9,11,13H,10,12H2,1-5H3
InChIKeyWFQBFWZUPIURAU-UHFFFAOYSA-N
MW498.35 g/mol
LogP5.27
Rot. Bonds7

About tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate

tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate (PubChem CID 170612180) has the molecular formula C21H25BrFN3O5 and a molecular weight of 498.35 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate
PubChem CID170612180
Molecular FormulaC21H25BrFN3O5
Molecular Weight498.35 g/mol
Exact Mass497.10
IUPAC Nametert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate
SMILESCOc1ccc([N+](=O)[O-])c(CC(C)N(Cc2cc(F)ccc2Br)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H25BrFN3O5/c1-13(10-17-18(26(28)29)8-9-19(24-17)30-5)25(20(27)31-21(2,3)4)12-14-11-15(23)6-7-16(14)22/h6-9,11,13H,10,12H2,1-5H3
InChIKeyWFQBFWZUPIURAU-UHFFFAOYSA-N
XLogP5.27
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.35
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate (CID 170612180) is tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate is COc1ccc([N+](=O)[O-])c(CC(C)N(Cc2cc(F)ccc2Br)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate?
The InChIKey is WFQBFWZUPIURAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN3O5/c1-13(10-17-18(26(28)29)8-9-19(24-17)30-5)25(20(27)31-21(2,3)4)12-14-11-15(23)6-7-16(14)22/h6-9,11,13H,10,12H2,1-5H3.
What are the key properties of tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate?
tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate has a molecular weight of 498.35 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate is sourced from PubChem (CID 170612180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).