methyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate

C13H17BrN2O3 — CID 167230972

IUPACmethyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Br)ccc1OCCN1CCCC1
InChIInChI=1S/C13H17BrN2O3/c1-18-13(17)12-10(4-5-11(14)15-12)19-9-8-16-6-2-3-7-16/h4-5H,2-3,6-9H2,1H3
InChIKeyRCWFVCAPRFRRCY-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.11
Rot. Bonds5

About methyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate

methyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate (PubChem CID 167230972) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is methyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate
PubChem CID167230972
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Namemethyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Br)ccc1OCCN1CCCC1
InChIInChI=1S/C13H17BrN2O3/c1-18-13(17)12-10(4-5-11(14)15-12)19-9-8-16-6-2-3-7-16/h4-5H,2-3,6-9H2,1H3
InChIKeyRCWFVCAPRFRRCY-UHFFFAOYSA-N
XLogP2.11
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate
CID 54055500
1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid
CID 16614087
1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione
CID 21486308
4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine
CID 20553499
3-amino-N-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 82070469
1-[4-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanone
CID 82971448
ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate
CID 169269843
1-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine
CID 803338
N-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 60883674
methyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate
CID 67768456
5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid
CID 20991669
2-bromo-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide
CID 141047368

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate (CID 167230972) is methyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate is COC(=O)c1nc(Br)ccc1OCCN1CCCC1.
What is the InChIKey of methyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate?
The InChIKey is RCWFVCAPRFRRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-18-13(17)12-10(4-5-11(14)15-12)19-9-8-16-6-2-3-7-16/h4-5H,2-3,6-9H2,1H3.
What are the key properties of methyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate?
methyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate has a molecular weight of 329.19 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 167230972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).