methyl 4-(2-methylbutoxy)pyridine-3-carboxylate

C12H17NO3 — CID 132587596

IUPACmethyl 4-(2-methylbutoxy)pyridine-3-carboxylate
SMILESCCC(C)COc1ccncc1C(=O)OC
InChIInChI=1S/C12H17NO3/c1-4-9(2)8-16-11-5-6-13-7-10(11)12(14)15-3/h5-7,9H,4,8H2,1-3H3
InChIKeyFRLXNSVQEADFOI-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.29
Rot. Bonds5

About methyl 4-(2-methylbutoxy)pyridine-3-carboxylate

methyl 4-(2-methylbutoxy)pyridine-3-carboxylate (PubChem CID 132587596) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 4-(2-methylbutoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-methylbutoxy)pyridine-3-carboxylate
PubChem CID132587596
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 4-(2-methylbutoxy)pyridine-3-carboxylate
SMILESCCC(C)COc1ccncc1C(=O)OC
InChIInChI=1S/C12H17NO3/c1-4-9(2)8-16-11-5-6-13-7-10(11)12(14)15-3/h5-7,9H,4,8H2,1-3H3
InChIKeyFRLXNSVQEADFOI-UHFFFAOYSA-N
XLogP2.29
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-propan-2-yloxypyridine-3-carboxylate
CID 132587581
methyl 4-(3-phenylpropoxy)pyridine-3-carboxylate
CID 132587685
methyl 3-(diethylcarbamoyloxy)pyridine-4-carboxylate
CID 58826959
methyl 4-(difluoromethyl)pyridine-3-carboxylate
CID 97181391
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
methyl 4-methylpyridine-3-carboxylate
CID 10877301
2-(2-methylbutoxy)benzoyl chloride
CID 139627306
methyl 4-fluoropyridine-3-carboxylate
CID 46311150
methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate
CID 130847866
4-[2,5-bis[(2S)-2-methylbutoxy]-4-pyridin-4-ylphenyl]pyridine
CID 102199068
methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate
CID 106955001
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylbutoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-methylbutoxy)pyridine-3-carboxylate (CID 132587596) is methyl 4-(2-methylbutoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-methylbutoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-methylbutoxy)pyridine-3-carboxylate is CCC(C)COc1ccncc1C(=O)OC.
What is the InChIKey of methyl 4-(2-methylbutoxy)pyridine-3-carboxylate?
The InChIKey is FRLXNSVQEADFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-9(2)8-16-11-5-6-13-7-10(11)12(14)15-3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of methyl 4-(2-methylbutoxy)pyridine-3-carboxylate?
methyl 4-(2-methylbutoxy)pyridine-3-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylbutoxy)pyridine-3-carboxylate is sourced from PubChem (CID 132587596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).