(3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate

C12H16BrNO3 — CID 102979052

IUPAC(3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate
SMILESCOC(C)(C)CCOC(=O)c1ccnc(Br)c1
InChIInChI=1S/C12H16BrNO3/c1-12(2,16-3)5-7-17-11(15)9-4-6-14-10(13)8-9/h4,6,8H,5,7H2,1-3H3
InChIKeyPHAJZIIYJODQJI-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.82
Rot. Bonds5

About (3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate

(3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate (PubChem CID 102979052) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate
PubChem CID102979052
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name(3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate
SMILESCOC(C)(C)CCOC(=O)c1ccnc(Br)c1
InChIInChI=1S/C12H16BrNO3/c1-12(2,16-3)5-7-17-11(15)9-4-6-14-10(13)8-9/h4,6,8H,5,7H2,1-3H3
InChIKeyPHAJZIIYJODQJI-UHFFFAOYSA-N
XLogP2.82
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
CID 130399772
(3-methoxy-3-methylbutyl) 3-sulfanylbenzoate
CID 107019178
(3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate
CID 106668652
(3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate
CID 107019177
2-methoxyethyl 2-[4-(2-methoxyethoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate
CID 122383458
(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate
CID 103036403
2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid
CID 162184309
(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate
CID 102978971
3,3-dimethylbutyl 3-amino-4-bromobenzoate
CID 54957630
2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide
CID 103754460
cycloheptylmethyl 2-bromopyridine-4-carboxylate
CID 114249026
(3-methoxy-3-methylbutyl) 4-(2-hydroxyethylamino)benzoate
CID 102979001

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate?
The IUPAC name of (3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate (CID 102979052) is (3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate is COC(C)(C)CCOC(=O)c1ccnc(Br)c1.
What is the InChIKey of (3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate?
The InChIKey is PHAJZIIYJODQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-12(2,16-3)5-7-17-11(15)9-4-6-14-10(13)8-9/h4,6,8H,5,7H2,1-3H3.
What are the key properties of (3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate?
(3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate has a molecular weight of 302.17 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate is sourced from PubChem (CID 102979052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).