2-butan-2-yl-6-cyclopropyl-3-propylpyridine;tert-butyl acetate

C21H35NO2 — CID 143612159

IUPAC2-butan-2-yl-6-cyclopropyl-3-propylpyridine;tert-butyl acetate
SMILESCC(=O)OC(C)(C)C.CCCc1ccc(C2CC2)nc1C(C)CC
InChIInChI=1S/C15H23N.C6H12O2/c1-4-6-13-9-10-14(12-7-8-12)16-15(13)11(3)5-2;1-5(7)8-6(2,3)4/h9-12H,4-8H2,1-3H3;1-4H3
InChIKeyWFBNWYGTZHNJLY-UHFFFAOYSA-N
MW333.52 g/mol
LogP5.77
Rot. Bonds5

About 2-butan-2-yl-6-cyclopropyl-3-propylpyridine;tert-butyl acetate

2-butan-2-yl-6-cyclopropyl-3-propylpyridine;tert-butyl acetate (PubChem CID 143612159) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 2-butan-2-yl-6-cyclopropyl-3-propylpyridine;tert-butyl acetate.

Molecular Properties

Compound Name2-butan-2-yl-6-cyclopropyl-3-propylpyridine;tert-butyl acetate
PubChem CID143612159
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name2-butan-2-yl-6-cyclopropyl-3-propylpyridine;tert-butyl acetate
SMILESCC(=O)OC(C)(C)C.CCCc1ccc(C2CC2)nc1C(C)CC
InChIInChI=1S/C15H23N.C6H12O2/c1-4-6-13-9-10-14(12-7-8-12)16-15(13)11(3)5-2;1-5(7)8-6(2,3)4/h9-12H,4-8H2,1-3H3;1-4H3
InChIKeyWFBNWYGTZHNJLY-UHFFFAOYSA-N
XLogP5.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)acetate
CID 146423069
tert-butyl 4-[5-(hydroxymethyl)-6-methyl-2-pyridinyl]piperidine-1-carboxylate
CID 118960889
6-cyclopropyl-3-ethyl-2-fluoropyridine
CID 174053558
tert-butyl N-[(2S)-1-oxo-1-[4-[6-[(5-propyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]propan-2-yl]carbamate
CID 155985712
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl N-(6-cyclopropyl-3-pyridinyl)carbamate
CID 130731444
tert-butyl acetate;2,2-difluoropropane;2-methylpropane
CID 158638255
ethyl 2-[4-(6-methyl-2-pyridinyl)cyclohexyl]butanoate
CID 142471263
ethyl 4-(6-propan-2-yl-2-pyridinyl)cyclohexane-1-carboxylate
CID 58485008
ethyl 2-tert-butyl-6-cyclopropylpyridine-3-carboxylate
CID 116533815
tert-butyl acetate
CID 159704758
tert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate
CID 142118284

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-6-cyclopropyl-3-propylpyridine;tert-butyl acetate?
The IUPAC name of 2-butan-2-yl-6-cyclopropyl-3-propylpyridine;tert-butyl acetate (CID 143612159) is 2-butan-2-yl-6-cyclopropyl-3-propylpyridine;tert-butyl acetate.
What is the SMILES notation for 2-butan-2-yl-6-cyclopropyl-3-propylpyridine;tert-butyl acetate?
The canonical SMILES for 2-butan-2-yl-6-cyclopropyl-3-propylpyridine;tert-butyl acetate is CC(=O)OC(C)(C)C.CCCc1ccc(C2CC2)nc1C(C)CC.
What is the InChIKey of 2-butan-2-yl-6-cyclopropyl-3-propylpyridine;tert-butyl acetate?
The InChIKey is WFBNWYGTZHNJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N.C6H12O2/c1-4-6-13-9-10-14(12-7-8-12)16-15(13)11(3)5-2;1-5(7)8-6(2,3)4/h9-12H,4-8H2,1-3H3;1-4H3.
What are the key properties of 2-butan-2-yl-6-cyclopropyl-3-propylpyridine;tert-butyl acetate?
2-butan-2-yl-6-cyclopropyl-3-propylpyridine;tert-butyl acetate has a molecular weight of 333.52 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-6-cyclopropyl-3-propylpyridine;tert-butyl acetate is sourced from PubChem (CID 143612159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).