tert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate

C15H19BrN2O2 — CID 171406533

IUPACtert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate
SMILES[C-]#[N+]C(C)(CCC(=O)OC(C)(C)C)c1ccc(Br)cn1
InChIInChI=1S/C15H19BrN2O2/c1-14(2,3)20-13(19)8-9-15(4,17-5)12-7-6-11(16)10-18-12/h6-7,10H,8-9H2,1-4H3
InChIKeyDBHCXLMFAXVYOX-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.10
Rot. Bonds4

About tert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate

tert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate (PubChem CID 171406533) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate
PubChem CID171406533
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Nametert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate
SMILES[C-]#[N+]C(C)(CCC(=O)OC(C)(C)C)c1ccc(Br)cn1
InChIInChI=1S/C15H19BrN2O2/c1-14(2,3)20-13(19)8-9-15(4,17-5)12-7-6-11(16)10-18-12/h6-7,10H,8-9H2,1-4H3
InChIKeyDBHCXLMFAXVYOX-UHFFFAOYSA-N
XLogP4.10
TPSA43.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate
CID 170737601
tert-butyl 3-(5-bromo-2-pyridinyl)propanoate
CID 134284473
tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate
CID 71580223
tert-butyl 2-[(5-bromo-2-pyridinyl)amino]acetate
CID 54591947
tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate
CID 115590566
tert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 134481656
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585
tert-butyl 5-(4-bromophenyl)-5-oxopentanoate
CID 146502314
tert-butyl (2R)-2-(5-bromo-2-pyridinyl)cyclopropane-1-carboxylate
CID 170358870
tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate
CID 133061246
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl N-[(5-bromo-2-pyridinyl)amino]carbamate
CID 90190519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate?
The IUPAC name of tert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate (CID 171406533) is tert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate.
What is the SMILES notation for tert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate?
The canonical SMILES for tert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate is [C-]#[N+]C(C)(CCC(=O)OC(C)(C)C)c1ccc(Br)cn1.
What is the InChIKey of tert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate?
The InChIKey is DBHCXLMFAXVYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-14(2,3)20-13(19)8-9-15(4,17-5)12-7-6-11(16)10-18-12/h6-7,10H,8-9H2,1-4H3.
What are the key properties of tert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate?
tert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate has a molecular weight of 339.23 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate is sourced from PubChem (CID 171406533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).