tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate

C13H17ClINO3 — CID 118095776

IUPACtert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(I)nc1Cl
InChIInChI=1S/C13H17ClINO3/c1-12(2,3)19-11(17)13(4,5)18-8-6-7-9(15)16-10(8)14/h6-7H,1-5H3
InChIKeyGODLILQAVGCCQT-UHFFFAOYSA-N
MW397.64 g/mol
LogP3.84
Rot. Bonds3

About tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate

tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate (PubChem CID 118095776) has the molecular formula C13H17ClINO3 and a molecular weight of 397.64 g/mol. Its IUPAC name is tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate
PubChem CID118095776
Molecular FormulaC13H17ClINO3
Molecular Weight397.64 g/mol
Exact Mass396.99
IUPAC Nametert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(I)nc1Cl
InChIInChI=1S/C13H17ClINO3/c1-12(2,3)19-11(17)13(4,5)18-8-6-7-9(15)16-10(8)14/h6-7H,1-5H3
InChIKeyGODLILQAVGCCQT-UHFFFAOYSA-N
XLogP3.84
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.64
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]acetate
CID 118095879
tert-butyl 2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoate
CID 86671386
tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320127
[5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118420070
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
tert-butyl 4-iodopyrimidine-2-carboxylate
CID 133058784
tert-butyl 2-(2-amino-4-phenylphenoxy)-2-methylpropanoate
CID 146600874
tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate
CID 23159349
tert-butyl N-(4-iodopyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73425289
tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate
CID 25059214
tert-butyl 2-[4-(2-hydroxyethyl)phenoxy]-2-methylpropanoate
CID 24754221
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate (CID 118095776) is tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Oc1ccc(I)nc1Cl.
What is the InChIKey of tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate?
The InChIKey is GODLILQAVGCCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClINO3/c1-12(2,3)19-11(17)13(4,5)18-8-6-7-9(15)16-10(8)14/h6-7H,1-5H3.
What are the key properties of tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate?
tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate has a molecular weight of 397.64 g/mol, XLogP of 3.84, 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-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate is sourced from PubChem (CID 118095776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).