[(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate

C14H21NO3 — CID 146682367

IUPAC[(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate
SMILESCCCCc1ccc(C(=O)O[C@H](C)[C@@H](C)O)nc1
InChIInChI=1S/C14H21NO3/c1-4-5-6-12-7-8-13(15-9-12)14(17)18-11(3)10(2)16/h7-11,16H,4-6H2,1-3H3/t10-,11-/m1/s1
InChIKeySUNALTYKQWMYGQ-GHMZBOCLSA-N
MW251.33 g/mol
LogP2.35
Rot. Bonds6

About [(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate

[(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate (PubChem CID 146682367) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate.

Molecular Properties

Compound Name[(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate
PubChem CID146682367
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate
SMILESCCCCc1ccc(C(=O)O[C@H](C)[C@@H](C)O)nc1
InChIInChI=1S/C14H21NO3/c1-4-5-6-12-7-8-13(15-9-12)14(17)18-11(3)10(2)16/h7-11,16H,4-6H2,1-3H3/t10-,11-/m1/s1
InChIKeySUNALTYKQWMYGQ-GHMZBOCLSA-N
XLogP2.35
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 5-butylpyridine-2-carboxylate
CID 67977918
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
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
3-(4-butylphenoxy)butan-2-ol
CID 115492969
(E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid
CID 175483643
ethyl 5-(2-aminopropyl)pyridine-2-carboxylate
CID 15067117
(4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate
CID 90209311

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate?
The IUPAC name of [(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate (CID 146682367) is [(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate.
What is the SMILES notation for [(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate?
The canonical SMILES for [(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate is CCCCc1ccc(C(=O)O[C@H](C)[C@@H](C)O)nc1.
What is the InChIKey of [(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate?
The InChIKey is SUNALTYKQWMYGQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-5-6-12-7-8-13(15-9-12)14(17)18-11(3)10(2)16/h7-11,16H,4-6H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of [(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate?
[(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate is sourced from PubChem (CID 146682367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).