ethyl (5S)-5-amino-5-(5-amino-2-fluorophenyl)-2-methyl-3-oxohexanoate

C15H21FN2O3 — CID 129131413

IUPACethyl (5S)-5-amino-5-(5-amino-2-fluorophenyl)-2-methyl-3-oxohexanoate
SMILESCCOC(=O)C(C)C(=O)C[C@](C)(N)c1cc(N)ccc1F
InChIInChI=1S/C15H21FN2O3/c1-4-21-14(20)9(2)13(19)8-15(3,18)11-7-10(17)5-6-12(11)16/h5-7,9H,4,8,17-18H2,1-3H3/t9?,15-/m0/s1
InChIKeyOHYGWHVUCMQTJN-POGJTHQKSA-N
MW296.34 g/mol
LogP1.74
Rot. Bonds6

About ethyl (5S)-5-amino-5-(5-amino-2-fluorophenyl)-2-methyl-3-oxohexanoate

ethyl (5S)-5-amino-5-(5-amino-2-fluorophenyl)-2-methyl-3-oxohexanoate (PubChem CID 129131413) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is ethyl (5S)-5-amino-5-(5-amino-2-fluorophenyl)-2-methyl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl (5S)-5-amino-5-(5-amino-2-fluorophenyl)-2-methyl-3-oxohexanoate
PubChem CID129131413
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Nameethyl (5S)-5-amino-5-(5-amino-2-fluorophenyl)-2-methyl-3-oxohexanoate
SMILESCCOC(=O)C(C)C(=O)C[C@](C)(N)c1cc(N)ccc1F
InChIInChI=1S/C15H21FN2O3/c1-4-21-14(20)9(2)13(19)8-15(3,18)11-7-10(17)5-6-12(11)16/h5-7,9H,4,8,17-18H2,1-3H3/t9?,15-/m0/s1
InChIKeyOHYGWHVUCMQTJN-POGJTHQKSA-N
XLogP1.74
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-amino-5-(5-amino-2-fluorophenyl)-2-methyl-3-oxohexanoate?
The IUPAC name of ethyl (5S)-5-amino-5-(5-amino-2-fluorophenyl)-2-methyl-3-oxohexanoate (CID 129131413) is ethyl (5S)-5-amino-5-(5-amino-2-fluorophenyl)-2-methyl-3-oxohexanoate.
What is the SMILES notation for ethyl (5S)-5-amino-5-(5-amino-2-fluorophenyl)-2-methyl-3-oxohexanoate?
The canonical SMILES for ethyl (5S)-5-amino-5-(5-amino-2-fluorophenyl)-2-methyl-3-oxohexanoate is CCOC(=O)C(C)C(=O)C[C@](C)(N)c1cc(N)ccc1F.
What is the InChIKey of ethyl (5S)-5-amino-5-(5-amino-2-fluorophenyl)-2-methyl-3-oxohexanoate?
The InChIKey is OHYGWHVUCMQTJN-POGJTHQKSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-4-21-14(20)9(2)13(19)8-15(3,18)11-7-10(17)5-6-12(11)16/h5-7,9H,4,8,17-18H2,1-3H3/t9?,15-/m0/s1.
What are the key properties of ethyl (5S)-5-amino-5-(5-amino-2-fluorophenyl)-2-methyl-3-oxohexanoate?
ethyl (5S)-5-amino-5-(5-amino-2-fluorophenyl)-2-methyl-3-oxohexanoate has a molecular weight of 296.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-amino-5-(5-amino-2-fluorophenyl)-2-methyl-3-oxohexanoate is sourced from PubChem (CID 129131413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).