[(2R,3R)-3-(4-fluoro-6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butan-2-yl] (2S)-2-aminopropanoate

C15H24FNO3 — CID 139472771

IUPAC[(2R,3R)-3-(4-fluoro-6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butan-2-yl] (2S)-2-aminopropanoate
SMILESCOC1C=C(F)C=CC1(C)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C15H24FNO3/c1-9(11(3)20-14(18)10(2)17)15(4)7-6-12(16)8-13(15)19-5/h6-11,13H,17H2,1-5H3/t9-,10-,11+,13?,15?/m0/s1
InChIKeyPHPKTGVCOCVWNZ-UKKZNOLRSA-N
MW285.36 g/mol
LogP2.35
Rot. Bonds5

About [(2R,3R)-3-(4-fluoro-6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butan-2-yl] (2S)-2-aminopropanoate

[(2R,3R)-3-(4-fluoro-6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butan-2-yl] (2S)-2-aminopropanoate (PubChem CID 139472771) has the molecular formula C15H24FNO3 and a molecular weight of 285.36 g/mol. Its IUPAC name is [(2R,3R)-3-(4-fluoro-6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2R,3R)-3-(4-fluoro-6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butan-2-yl] (2S)-2-aminopropanoate
PubChem CID139472771
Molecular FormulaC15H24FNO3
Molecular Weight285.36 g/mol
Exact Mass285.17
IUPAC Name[(2R,3R)-3-(4-fluoro-6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butan-2-yl] (2S)-2-aminopropanoate
SMILESCOC1C=C(F)C=CC1(C)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C15H24FNO3/c1-9(11(3)20-14(18)10(2)17)15(4)7-6-12(16)8-13(15)19-5/h6-11,13H,17H2,1-5H3/t9-,10-,11+,13?,15?/m0/s1
InChIKeyPHPKTGVCOCVWNZ-UKKZNOLRSA-N
XLogP2.35
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(4-fluoro-6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2R,3R)-3-(4-fluoro-6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butan-2-yl] (2S)-2-aminopropanoate (CID 139472771) is [(2R,3R)-3-(4-fluoro-6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2R,3R)-3-(4-fluoro-6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2R,3R)-3-(4-fluoro-6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butan-2-yl] (2S)-2-aminopropanoate is COC1C=C(F)C=CC1(C)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)N.
What is the InChIKey of [(2R,3R)-3-(4-fluoro-6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is PHPKTGVCOCVWNZ-UKKZNOLRSA-N. The full InChI is InChI=1S/C15H24FNO3/c1-9(11(3)20-14(18)10(2)17)15(4)7-6-12(16)8-13(15)19-5/h6-11,13H,17H2,1-5H3/t9-,10-,11+,13?,15?/m0/s1.
What are the key properties of [(2R,3R)-3-(4-fluoro-6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butan-2-yl] (2S)-2-aminopropanoate?
[(2R,3R)-3-(4-fluoro-6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 285.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(4-fluoro-6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 139472771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).