ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate

C13H18ClNO2 — CID 59741509

IUPACethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate
SMILESCCOC(=O)C(C)(C)CC(Cl)c1ccncc1
InChIInChI=1S/C13H18ClNO2/c1-4-17-12(16)13(2,3)9-11(14)10-5-7-15-8-6-10/h5-8,11H,4,9H2,1-3H3
InChIKeyRUNICLMLEQDKSJ-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.34
Rot. Bonds5

About ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate

ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate (PubChem CID 59741509) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate
PubChem CID59741509
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Nameethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate
SMILESCCOC(=O)C(C)(C)CC(Cl)c1ccncc1
InChIInChI=1S/C13H18ClNO2/c1-4-17-12(16)13(2,3)9-11(14)10-5-7-15-8-6-10/h5-8,11H,4,9H2,1-3H3
InChIKeyRUNICLMLEQDKSJ-UHFFFAOYSA-N
XLogP3.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethoxy)ethyl 2,2-dimethyl-4-pyridin-4-ylhexanoate
CID 59116281
ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate
CID 62397575
ethyl 3-oxo-2-pyridin-4-ylbutanoate
CID 54340511
ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate
CID 106488674
ethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate
CID 102130111
ethyl 2-cyano-2-pyridin-4-ylpropanoate
CID 12758197
ethyl 5-amino-2,2,4-trimethylpentanoate
CID 123521553
diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate
CID 141254947
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 125449410
ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 125449408
ethyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 126836049
hydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate
CID 131972247

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate?
The IUPAC name of ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate (CID 59741509) is ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate.
What is the SMILES notation for ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate?
The canonical SMILES for ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate is CCOC(=O)C(C)(C)CC(Cl)c1ccncc1.
What is the InChIKey of ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate?
The InChIKey is RUNICLMLEQDKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-17-12(16)13(2,3)9-11(14)10-5-7-15-8-6-10/h5-8,11H,4,9H2,1-3H3.
What are the key properties of ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate?
ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate has a molecular weight of 255.75 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate is sourced from PubChem (CID 59741509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).