tert-butyl 2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoate

C13H17Cl2NO3 — CID 86671386

IUPACtert-butyl 2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1cc(Cl)cnc1Cl
InChIInChI=1S/C13H17Cl2NO3/c1-12(2,3)19-11(17)13(4,5)18-9-6-8(14)7-16-10(9)15/h6-7H,1-5H3
InChIKeyAAHLSQYMNSTFAX-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl 2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoate

tert-butyl 2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoate (PubChem CID 86671386) has the molecular formula C13H17Cl2NO3 and a molecular weight of 306.19 g/mol. Its IUPAC name is tert-butyl 2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoate
PubChem CID86671386
Molecular FormulaC13H17Cl2NO3
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Nametert-butyl 2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1cc(Cl)cnc1Cl
InChIInChI=1S/C13H17Cl2NO3/c1-12(2,3)19-11(17)13(4,5)18-9-6-8(14)7-16-10(9)15/h6-7H,1-5H3
InChIKeyAAHLSQYMNSTFAX-UHFFFAOYSA-N
XLogP3.89
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoyl]amino]piperidine-1-carboxylate
CID 88548340
tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate
CID 118095776
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170490185
(2,5-dichloro-3-pyridinyl) ethanesulfonate
CID 175051342
tert-butyl 2-(2-amino-4-phenylphenoxy)-2-methylpropanoate
CID 146600874
tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate
CID 121014992
2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-methylpropanamide
CID 158559506
tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 172818314
2-(5-chloro-3-methoxy-2-pyridinyl)acetic acid
CID 84670284
2-(5-chloro-3-methoxy-2-pyridinyl)propan-2-ol
CID 84670350

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoate (CID 86671386) is tert-butyl 2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Oc1cc(Cl)cnc1Cl.
What is the InChIKey of tert-butyl 2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoate?
The InChIKey is AAHLSQYMNSTFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO3/c1-12(2,3)19-11(17)13(4,5)18-9-6-8(14)7-16-10(9)15/h6-7H,1-5H3.
What are the key properties of tert-butyl 2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoate?
tert-butyl 2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoate has a molecular weight of 306.19 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoate is sourced from PubChem (CID 86671386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).