ethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate

C9H13FN2O2 — CID 155578659

IUPACethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn([C@H](C)CF)cn1
InChIInChI=1S/C9H13FN2O2/c1-3-14-9(13)8-5-12(6-11-8)7(2)4-10/h5-7H,3-4H2,1-2H3/t7-/m1/s1
InChIKeyISHQOQXMJPOJSV-SSDOTTSWSA-N
MW200.21 g/mol
LogP1.59
Rot. Bonds4

About ethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate

ethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate (PubChem CID 155578659) has the molecular formula C9H13FN2O2 and a molecular weight of 200.21 g/mol. Its IUPAC name is ethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate
PubChem CID155578659
Molecular FormulaC9H13FN2O2
Molecular Weight200.21 g/mol
Exact Mass200.10
IUPAC Nameethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn([C@H](C)CF)cn1
InChIInChI=1S/C9H13FN2O2/c1-3-14-9(13)8-5-12(6-11-8)7(2)4-10/h5-7H,3-4H2,1-2H3/t7-/m1/s1
InChIKeyISHQOQXMJPOJSV-SSDOTTSWSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate (CID 155578659) is ethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate is CCOC(=O)c1cn([C@H](C)CF)cn1.
What is the InChIKey of ethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate?
The InChIKey is ISHQOQXMJPOJSV-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H13FN2O2/c1-3-14-9(13)8-5-12(6-11-8)7(2)4-10/h5-7H,3-4H2,1-2H3/t7-/m1/s1.
What are the key properties of ethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate?
ethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate has a molecular weight of 200.21 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate is sourced from PubChem (CID 155578659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).