(3-methoxycyclobutyl)methyl 4-pyrrol-1-ylpyridine-2-carboxylate

C16H18N2O3 — CID 138037515

IUPAC(3-methoxycyclobutyl)methyl 4-pyrrol-1-ylpyridine-2-carboxylate
SMILESCOC1CC(COC(=O)c2cc(-n3cccc3)ccn2)C1
InChIInChI=1S/C16H18N2O3/c1-20-14-8-12(9-14)11-21-16(19)15-10-13(4-5-17-15)18-6-2-3-7-18/h2-7,10,12,14H,8-9,11H2,1H3
InChIKeyABPWXZXSXUJXKF-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.45
Rot. Bonds5

About (3-methoxycyclobutyl)methyl 4-pyrrol-1-ylpyridine-2-carboxylate

(3-methoxycyclobutyl)methyl 4-pyrrol-1-ylpyridine-2-carboxylate (PubChem CID 138037515) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3-methoxycyclobutyl)methyl 4-pyrrol-1-ylpyridine-2-carboxylate.

Molecular Properties

Compound Name(3-methoxycyclobutyl)methyl 4-pyrrol-1-ylpyridine-2-carboxylate
PubChem CID138037515
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(3-methoxycyclobutyl)methyl 4-pyrrol-1-ylpyridine-2-carboxylate
SMILESCOC1CC(COC(=O)c2cc(-n3cccc3)ccn2)C1
InChIInChI=1S/C16H18N2O3/c1-20-14-8-12(9-14)11-21-16(19)15-10-13(4-5-17-15)18-6-2-3-7-18/h2-7,10,12,14H,8-9,11H2,1H3
InChIKeyABPWXZXSXUJXKF-UHFFFAOYSA-N
XLogP2.45
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methoxycyclobutyl)methyl 4-pyrrol-1-ylpyridine-2-carboxylate?
The IUPAC name of (3-methoxycyclobutyl)methyl 4-pyrrol-1-ylpyridine-2-carboxylate (CID 138037515) is (3-methoxycyclobutyl)methyl 4-pyrrol-1-ylpyridine-2-carboxylate.
What is the SMILES notation for (3-methoxycyclobutyl)methyl 4-pyrrol-1-ylpyridine-2-carboxylate?
The canonical SMILES for (3-methoxycyclobutyl)methyl 4-pyrrol-1-ylpyridine-2-carboxylate is COC1CC(COC(=O)c2cc(-n3cccc3)ccn2)C1.
What is the InChIKey of (3-methoxycyclobutyl)methyl 4-pyrrol-1-ylpyridine-2-carboxylate?
The InChIKey is ABPWXZXSXUJXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-20-14-8-12(9-14)11-21-16(19)15-10-13(4-5-17-15)18-6-2-3-7-18/h2-7,10,12,14H,8-9,11H2,1H3.
What are the key properties of (3-methoxycyclobutyl)methyl 4-pyrrol-1-ylpyridine-2-carboxylate?
(3-methoxycyclobutyl)methyl 4-pyrrol-1-ylpyridine-2-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycyclobutyl)methyl 4-pyrrol-1-ylpyridine-2-carboxylate is sourced from PubChem (CID 138037515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).