propan-2-yl 5-butylpyridine-2-carboxylate

C13H19NO2 — CID 67977918

IUPACpropan-2-yl 5-butylpyridine-2-carboxylate
SMILESCCCCc1ccc(C(=O)OC(C)C)nc1
InChIInChI=1S/C13H19NO2/c1-4-5-6-11-7-8-12(14-9-11)13(15)16-10(2)3/h7-10H,4-6H2,1-3H3
InChIKeyNOWIGGLFYZQEKQ-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.99
Rot. Bonds5

About propan-2-yl 5-butylpyridine-2-carboxylate

propan-2-yl 5-butylpyridine-2-carboxylate (PubChem CID 67977918) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is propan-2-yl 5-butylpyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-butylpyridine-2-carboxylate
PubChem CID67977918
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namepropan-2-yl 5-butylpyridine-2-carboxylate
SMILESCCCCc1ccc(C(=O)OC(C)C)nc1
InChIInChI=1S/C13H19NO2/c1-4-5-6-11-7-8-12(14-9-11)13(15)16-10(2)3/h7-10H,4-6H2,1-3H3
InChIKeyNOWIGGLFYZQEKQ-UHFFFAOYSA-N
XLogP2.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate
CID 146682367
1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate
CID 54388915
2-aminoethyl 5-butylpyridine-2-carboxylate
CID 54300012
bis(5-butylpyridine-2-carboxylic acid);copper(1+)
CID 42613105
tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid
CID 66692091
1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate
CID 54138721
propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263343
N-(4-methoxyphenyl)-5-pentylpyridine-2-carboxamide;hydrochloride
CID 172619079
propan-2-yl 4-(3-chloropropyl)benzoate
CID 133056117
ethyl 5-(2-aminopropyl)pyridine-2-carboxylate
CID 15067117
4-[(5-butylpyridine-2-carbonyl)amino]-2-hydroxybenzoic acid
CID 172619009

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-butylpyridine-2-carboxylate?
The IUPAC name of propan-2-yl 5-butylpyridine-2-carboxylate (CID 67977918) is propan-2-yl 5-butylpyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-butylpyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 5-butylpyridine-2-carboxylate is CCCCc1ccc(C(=O)OC(C)C)nc1.
What is the InChIKey of propan-2-yl 5-butylpyridine-2-carboxylate?
The InChIKey is NOWIGGLFYZQEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-5-6-11-7-8-12(14-9-11)13(15)16-10(2)3/h7-10H,4-6H2,1-3H3.
What are the key properties of propan-2-yl 5-butylpyridine-2-carboxylate?
propan-2-yl 5-butylpyridine-2-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-butylpyridine-2-carboxylate is sourced from PubChem (CID 67977918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).