tert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate

C12H16ClNO3 — CID 116659230

IUPACtert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate
SMILESCC(C)(C)OC(=O)CCOc1cncc(Cl)c1
InChIInChI=1S/C12H16ClNO3/c1-12(2,3)17-11(15)4-5-16-10-6-9(13)7-14-8-10/h6-8H,4-5H2,1-3H3
InChIKeyAYSZKWNOZQDFDK-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate

tert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate (PubChem CID 116659230) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is tert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate
PubChem CID116659230
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Nametert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate
SMILESCC(C)(C)OC(=O)CCOc1cncc(Cl)c1
InChIInChI=1S/C12H16ClNO3/c1-12(2,3)17-11(15)4-5-16-10-6-9(13)7-14-8-10/h6-8H,4-5H2,1-3H3
InChIKeyAYSZKWNOZQDFDK-UHFFFAOYSA-N
XLogP2.85
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate
CID 116659260
4-[(5-chloro-3-pyridinyl)oxy]butanehydrazide
CID 64601650
3-chloro-5-(2-chloroethoxy)pyridine
CID 10559633
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl 3-(3-tert-butylphenoxy)propanoate
CID 116659158
tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane
CID 170714957
3-[(5-chloro-3-pyridinyl)oxy]-N-(4-cyanophenyl)propanamide
CID 64601175
tert-butyl 3-amino-3-(5-ethoxy-3-pyridinyl)propanoate
CID 20674687
tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate
CID 116659124
tert-butyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 46841627
tert-butyl 5-[(5-amino-6-methoxy-3-pyridinyl)oxy]pentanoate
CID 164965400
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-3-carboxylic acid
CID 167741543

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate?
The IUPAC name of tert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate (CID 116659230) is tert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate.
What is the SMILES notation for tert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate?
The canonical SMILES for tert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate is CC(C)(C)OC(=O)CCOc1cncc(Cl)c1.
What is the InChIKey of tert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate?
The InChIKey is AYSZKWNOZQDFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-12(2,3)17-11(15)4-5-16-10-6-9(13)7-14-8-10/h6-8H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate?
tert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate has a molecular weight of 257.72 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-chloro-3-pyridinyl)oxy]propanoate is sourced from PubChem (CID 116659230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).