ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate

C9H13FN2O2 — CID 79738546

IUPACethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate
SMILESCCOC(=O)C(F)Cc1nccn1C
InChIInChI=1S/C9H13FN2O2/c1-3-14-9(13)7(10)6-8-11-4-5-12(8)2/h4-5,7H,3,6H2,1-2H3
InChIKeyWIHCLSMMEAHBBG-UHFFFAOYSA-N
MW200.21 g/mol
LogP0.86
Rot. Bonds4

About ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate

ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate (PubChem CID 79738546) has the molecular formula C9H13FN2O2 and a molecular weight of 200.21 g/mol. Its IUPAC name is ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate
PubChem CID79738546
Molecular FormulaC9H13FN2O2
Molecular Weight200.21 g/mol
Exact Mass200.10
IUPAC Nameethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate
SMILESCCOC(=O)C(F)Cc1nccn1C
InChIInChI=1S/C9H13FN2O2/c1-3-14-9(13)7(10)6-8-11-4-5-12(8)2/h4-5,7H,3,6H2,1-2H3
InChIKeyWIHCLSMMEAHBBG-UHFFFAOYSA-N
XLogP0.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-3-(1-methylimidazol-2-yl)propanoate
CID 62961673
1,1-diethoxy-3-(1-methylimidazol-2-yl)propan-2-ol
CID 79753127
ethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate
CID 64669742
ethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate
CID 114531178
ethyl 2-amino-2-(1-methylimidazol-2-yl)acetate;hydrochloride
CID 44891077
ethyl 2-[bis[(1-methylimidazol-2-yl)methyl]amino]acetate
CID 11197077
3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one
CID 116594114
(1-methylimidazol-2-yl)methyl propanoate
CID 166101479
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 115610745
ethyl N-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]carbamate;hydrochloride
CID 115616317
2-butyl-1-methylimidazole;fluoroform
CID 162050255
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate?
The IUPAC name of ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate (CID 79738546) is ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate.
What is the SMILES notation for ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate?
The canonical SMILES for ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate is CCOC(=O)C(F)Cc1nccn1C.
What is the InChIKey of ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate?
The InChIKey is WIHCLSMMEAHBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O2/c1-3-14-9(13)7(10)6-8-11-4-5-12(8)2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate?
ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate has a molecular weight of 200.21 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate is sourced from PubChem (CID 79738546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).