methyl 4-(6-azaspiro[2.5]octan-6-yl)-2-chloropyridine-3-carboxylate

C14H17ClN2O2 — CID 176899046

IUPACmethyl 4-(6-azaspiro[2.5]octan-6-yl)-2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1c(N2CCC3(CC2)CC3)ccnc1Cl
InChIInChI=1S/C14H17ClN2O2/c1-19-13(18)11-10(2-7-16-12(11)15)17-8-5-14(3-4-14)6-9-17/h2,7H,3-6,8-9H2,1H3
InChIKeyNQQZCKIOMCQPCA-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.90
Rot. Bonds2

About methyl 4-(6-azaspiro[2.5]octan-6-yl)-2-chloropyridine-3-carboxylate

methyl 4-(6-azaspiro[2.5]octan-6-yl)-2-chloropyridine-3-carboxylate (PubChem CID 176899046) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is methyl 4-(6-azaspiro[2.5]octan-6-yl)-2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(6-azaspiro[2.5]octan-6-yl)-2-chloropyridine-3-carboxylate
PubChem CID176899046
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Namemethyl 4-(6-azaspiro[2.5]octan-6-yl)-2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1c(N2CCC3(CC2)CC3)ccnc1Cl
InChIInChI=1S/C14H17ClN2O2/c1-19-13(18)11-10(2-7-16-12(11)15)17-8-5-14(3-4-14)6-9-17/h2,7H,3-6,8-9H2,1H3
InChIKeyNQQZCKIOMCQPCA-UHFFFAOYSA-N
XLogP2.90
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-azaspiro[2.5]octan-6-yl)-2-chloropyridine-3-carboxylate?
The IUPAC name of methyl 4-(6-azaspiro[2.5]octan-6-yl)-2-chloropyridine-3-carboxylate (CID 176899046) is methyl 4-(6-azaspiro[2.5]octan-6-yl)-2-chloropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(6-azaspiro[2.5]octan-6-yl)-2-chloropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(6-azaspiro[2.5]octan-6-yl)-2-chloropyridine-3-carboxylate is COC(=O)c1c(N2CCC3(CC2)CC3)ccnc1Cl.
What is the InChIKey of methyl 4-(6-azaspiro[2.5]octan-6-yl)-2-chloropyridine-3-carboxylate?
The InChIKey is NQQZCKIOMCQPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-19-13(18)11-10(2-7-16-12(11)15)17-8-5-14(3-4-14)6-9-17/h2,7H,3-6,8-9H2,1H3.
What are the key properties of methyl 4-(6-azaspiro[2.5]octan-6-yl)-2-chloropyridine-3-carboxylate?
methyl 4-(6-azaspiro[2.5]octan-6-yl)-2-chloropyridine-3-carboxylate has a molecular weight of 280.75 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-azaspiro[2.5]octan-6-yl)-2-chloropyridine-3-carboxylate is sourced from PubChem (CID 176899046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).