ethyl (2R,4S)-4-amino-6-fluoro-2-methyl-2,3-dihydrochromene-4-carboxylate

C13H16FNO3 — CID 18611146

IUPACethyl (2R,4S)-4-amino-6-fluoro-2-methyl-2,3-dihydrochromene-4-carboxylate
SMILESCCOC(=O)[C@]1(N)C[C@@H](C)Oc2ccc(F)cc21
InChIInChI=1S/C13H16FNO3/c1-3-17-12(16)13(15)7-8(2)18-11-5-4-9(14)6-10(11)13/h4-6,8H,3,7,15H2,1-2H3/t8-,13+/m1/s1
InChIKeyHMEBORBHPRKWJN-OQPBUACISA-N
MW253.27 g/mol
LogP1.71
Rot. Bonds2

About ethyl (2R,4S)-4-amino-6-fluoro-2-methyl-2,3-dihydrochromene-4-carboxylate

ethyl (2R,4S)-4-amino-6-fluoro-2-methyl-2,3-dihydrochromene-4-carboxylate (PubChem CID 18611146) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is ethyl (2R,4S)-4-amino-6-fluoro-2-methyl-2,3-dihydrochromene-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-amino-6-fluoro-2-methyl-2,3-dihydrochromene-4-carboxylate
PubChem CID18611146
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Nameethyl (2R,4S)-4-amino-6-fluoro-2-methyl-2,3-dihydrochromene-4-carboxylate
SMILESCCOC(=O)[C@]1(N)C[C@@H](C)Oc2ccc(F)cc21
InChIInChI=1S/C13H16FNO3/c1-3-17-12(16)13(15)7-8(2)18-11-5-4-9(14)6-10(11)13/h4-6,8H,3,7,15H2,1-2H3/t8-,13+/m1/s1
InChIKeyHMEBORBHPRKWJN-OQPBUACISA-N
XLogP1.71
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-amino-6-fluoro-2-methyl-2,3-dihydrochromene-4-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-amino-6-fluoro-2-methyl-2,3-dihydrochromene-4-carboxylate (CID 18611146) is ethyl (2R,4S)-4-amino-6-fluoro-2-methyl-2,3-dihydrochromene-4-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-amino-6-fluoro-2-methyl-2,3-dihydrochromene-4-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-amino-6-fluoro-2-methyl-2,3-dihydrochromene-4-carboxylate is CCOC(=O)[C@]1(N)C[C@@H](C)Oc2ccc(F)cc21.
What is the InChIKey of ethyl (2R,4S)-4-amino-6-fluoro-2-methyl-2,3-dihydrochromene-4-carboxylate?
The InChIKey is HMEBORBHPRKWJN-OQPBUACISA-N. The full InChI is InChI=1S/C13H16FNO3/c1-3-17-12(16)13(15)7-8(2)18-11-5-4-9(14)6-10(11)13/h4-6,8H,3,7,15H2,1-2H3/t8-,13+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-amino-6-fluoro-2-methyl-2,3-dihydrochromene-4-carboxylate?
ethyl (2R,4S)-4-amino-6-fluoro-2-methyl-2,3-dihydrochromene-4-carboxylate has a molecular weight of 253.27 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-amino-6-fluoro-2-methyl-2,3-dihydrochromene-4-carboxylate is sourced from PubChem (CID 18611146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).