tert-butyl 2-(6-chloro-2-pyridinyl)propanoate

C12H16ClNO2 — CID 129317588

IUPACtert-butyl 2-(6-chloro-2-pyridinyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1cccc(Cl)n1
InChIInChI=1S/C12H16ClNO2/c1-8(11(15)16-12(2,3)4)9-6-5-7-10(13)14-9/h5-8H,1-4H3
InChIKeyMNJNWHWLXUOTFF-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl 2-(6-chloro-2-pyridinyl)propanoate

tert-butyl 2-(6-chloro-2-pyridinyl)propanoate (PubChem CID 129317588) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is tert-butyl 2-(6-chloro-2-pyridinyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(6-chloro-2-pyridinyl)propanoate
PubChem CID129317588
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Nametert-butyl 2-(6-chloro-2-pyridinyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1cccc(Cl)n1
InChIInChI=1S/C12H16ClNO2/c1-8(11(15)16-12(2,3)4)9-6-5-7-10(13)14-9/h5-8H,1-4H3
InChIKeyMNJNWHWLXUOTFF-UHFFFAOYSA-N
XLogP3.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-quinolin-2-ylpropanoate
CID 116645148
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451
methyl 2-amino-2-(6-chloro-2-pyridinyl)acetate
CID 130119542
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
tert-butyl (6-chloro-2-pyridinyl) carbonate
CID 45073312
diethyl 2-(6-chloro-2-pyridinyl)propanedioate
CID 121003668
(1S,2S)-1-amino-1-(6-chloro-2-pyridinyl)propan-2-ol
CID 55271430
tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+)
CID 177207292
tert-butyl N-(6-chloro-2-pyridinyl)-N-(1-hydroxypropan-2-yl)carbamate
CID 87687103
tert-butyl 3-(3-chlorophenyl)-3-hydroxy-2-methylbutanoate
CID 66338727
tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate
CID 20624478
tert-butyl 2-thiophen-2-ylpropanoate
CID 66337067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-chloro-2-pyridinyl)propanoate?
The IUPAC name of tert-butyl 2-(6-chloro-2-pyridinyl)propanoate (CID 129317588) is tert-butyl 2-(6-chloro-2-pyridinyl)propanoate.
What is the SMILES notation for tert-butyl 2-(6-chloro-2-pyridinyl)propanoate?
The canonical SMILES for tert-butyl 2-(6-chloro-2-pyridinyl)propanoate is CC(C(=O)OC(C)(C)C)c1cccc(Cl)n1.
What is the InChIKey of tert-butyl 2-(6-chloro-2-pyridinyl)propanoate?
The InChIKey is MNJNWHWLXUOTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(11(15)16-12(2,3)4)9-6-5-7-10(13)14-9/h5-8H,1-4H3.
What are the key properties of tert-butyl 2-(6-chloro-2-pyridinyl)propanoate?
tert-butyl 2-(6-chloro-2-pyridinyl)propanoate has a molecular weight of 241.72 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-chloro-2-pyridinyl)propanoate is sourced from PubChem (CID 129317588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).