ethyl 3-(6-chloro-3-methoxy-2-pyridinyl)butanoate

C12H16ClNO3 — CID 126599107

IUPACethyl 3-(6-chloro-3-methoxy-2-pyridinyl)butanoate
SMILESCCOC(=O)CC(C)c1nc(Cl)ccc1OC
InChIInChI=1S/C12H16ClNO3/c1-4-17-11(15)7-8(2)12-9(16-3)5-6-10(13)14-12/h5-6,8H,4,7H2,1-3H3
InChIKeyUPTUDPKVDIKXSL-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.80
Rot. Bonds5

About ethyl 3-(6-chloro-3-methoxy-2-pyridinyl)butanoate

ethyl 3-(6-chloro-3-methoxy-2-pyridinyl)butanoate (PubChem CID 126599107) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is ethyl 3-(6-chloro-3-methoxy-2-pyridinyl)butanoate.

Molecular Properties

Compound Nameethyl 3-(6-chloro-3-methoxy-2-pyridinyl)butanoate
PubChem CID126599107
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Nameethyl 3-(6-chloro-3-methoxy-2-pyridinyl)butanoate
SMILESCCOC(=O)CC(C)c1nc(Cl)ccc1OC
InChIInChI=1S/C12H16ClNO3/c1-4-17-11(15)7-8(2)12-9(16-3)5-6-10(13)14-12/h5-6,8H,4,7H2,1-3H3
InChIKeyUPTUDPKVDIKXSL-UHFFFAOYSA-N
XLogP2.80
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.80
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

ethyl (3S)-3-amino-3-(2,6-dichloro-3-pyridinyl)propanoate
CID 171223154
diethyl 2-(3,6-dichloro-2-pyridinyl)propanedioate
CID 163388878
ethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate
CID 165157133
1-(6-chloro-3-methoxy-2-pyridinyl)ethanone
CID 119004175
ethyl 3-(2,6-dichlorophenyl)butanoate
CID 145081083
ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate
CID 82352130
ethyl 3-(3-amino-6-chloro-2-pyridinyl)-2,3-dihydroxypropanoate
CID 171865756
ethyl 2-(3-chloro-4-methoxy-2-methylphenyl)acetate
CID 171005875
ethyl 3-chloro-6-methoxypyridine-2-carboxylate
CID 46311313
ethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate
CID 171211149
ethyl 2-(5-hydroxy-2-methoxyphenyl)propanoate
CID 105481737
ethyl 2-(2-amino-6-chloro-3-methoxyphenyl)acetate
CID 171021744

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-chloro-3-methoxy-2-pyridinyl)butanoate?
The IUPAC name of ethyl 3-(6-chloro-3-methoxy-2-pyridinyl)butanoate (CID 126599107) is ethyl 3-(6-chloro-3-methoxy-2-pyridinyl)butanoate.
What is the SMILES notation for ethyl 3-(6-chloro-3-methoxy-2-pyridinyl)butanoate?
The canonical SMILES for ethyl 3-(6-chloro-3-methoxy-2-pyridinyl)butanoate is CCOC(=O)CC(C)c1nc(Cl)ccc1OC.
What is the InChIKey of ethyl 3-(6-chloro-3-methoxy-2-pyridinyl)butanoate?
The InChIKey is UPTUDPKVDIKXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-4-17-11(15)7-8(2)12-9(16-3)5-6-10(13)14-12/h5-6,8H,4,7H2,1-3H3.
What are the key properties of ethyl 3-(6-chloro-3-methoxy-2-pyridinyl)butanoate?
ethyl 3-(6-chloro-3-methoxy-2-pyridinyl)butanoate has a molecular weight of 257.72 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-chloro-3-methoxy-2-pyridinyl)butanoate is sourced from PubChem (CID 126599107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).