ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

C21H30FNO5 — CID 135061283

IUPACethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)[C@@](F)(C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C21H30FNO5/c1-6-8-14-16(23-19(26)28-20(3,4)5)21(22,18(25)27-7-2)17(24)15-12-10-9-11-13-15/h9-13,16H,6-8,14H2,1-5H3,(H,23,26)/t16-,21-/m0/s1
InChIKeyKDMIJJYOUAQHKK-KKSFZXQISA-N
MW395.47 g/mol
LogP4.22
Rot. Bonds9

About ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (PubChem CID 135061283) has the molecular formula C21H30FNO5 and a molecular weight of 395.47 g/mol. Its IUPAC name is ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
PubChem CID135061283
Molecular FormulaC21H30FNO5
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Nameethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)[C@@](F)(C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C21H30FNO5/c1-6-8-14-16(23-19(26)28-20(3,4)5)21(22,18(25)27-7-2)17(24)15-12-10-9-11-13-15/h9-13,16H,6-8,14H2,1-5H3,(H,23,26)/t16-,21-/m0/s1
InChIKeyKDMIJJYOUAQHKK-KKSFZXQISA-N
XLogP4.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The IUPAC name of ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (CID 135061283) is ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.
What is the SMILES notation for ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The canonical SMILES for ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is CCCC[C@H](NC(=O)OC(C)(C)C)[C@@](F)(C(=O)OCC)C(=O)c1ccccc1.
What is the InChIKey of ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The InChIKey is KDMIJJYOUAQHKK-KKSFZXQISA-N. The full InChI is InChI=1S/C21H30FNO5/c1-6-8-14-16(23-19(26)28-20(3,4)5)21(22,18(25)27-7-2)17(24)15-12-10-9-11-13-15/h9-13,16H,6-8,14H2,1-5H3,(H,23,26)/t16-,21-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate has a molecular weight of 395.47 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is sourced from PubChem (CID 135061283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).