[(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate

C16H14FNO4 — CID 122191729

IUPAC[(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate
SMILESCC1([C@H](OC(=O)c2ccc(F)c3ccccc23)C(N)=O)CO1
InChIInChI=1S/C16H14FNO4/c1-16(8-21-16)13(14(18)19)22-15(20)11-6-7-12(17)10-5-3-2-4-9(10)11/h2-7,13H,8H2,1H3,(H2,18,19)/t13-,16?/m1/s1
InChIKeyLYVDVAYYWVHEKM-JBZHPUCOSA-N
MW303.29 g/mol
LogP1.78
Rot. Bonds4

About [(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate

[(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate (PubChem CID 122191729) has the molecular formula C16H14FNO4 and a molecular weight of 303.29 g/mol. Its IUPAC name is [(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate.

Molecular Properties

Compound Name[(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate
PubChem CID122191729
Molecular FormulaC16H14FNO4
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Name[(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate
SMILESCC1([C@H](OC(=O)c2ccc(F)c3ccccc23)C(N)=O)CO1
InChIInChI=1S/C16H14FNO4/c1-16(8-21-16)13(14(18)19)22-15(20)11-6-7-12(17)10-5-3-2-4-9(10)11/h2-7,13H,8H2,1H3,(H2,18,19)/t13-,16?/m1/s1
InChIKeyLYVDVAYYWVHEKM-JBZHPUCOSA-N
XLogP1.78
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate?
The IUPAC name of [(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate (CID 122191729) is [(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate.
What is the SMILES notation for [(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate?
The canonical SMILES for [(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate is CC1([C@H](OC(=O)c2ccc(F)c3ccccc23)C(N)=O)CO1.
What is the InChIKey of [(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate?
The InChIKey is LYVDVAYYWVHEKM-JBZHPUCOSA-N. The full InChI is InChI=1S/C16H14FNO4/c1-16(8-21-16)13(14(18)19)22-15(20)11-6-7-12(17)10-5-3-2-4-9(10)11/h2-7,13H,8H2,1H3,(H2,18,19)/t13-,16?/m1/s1.
What are the key properties of [(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate?
[(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate has a molecular weight of 303.29 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate is sourced from PubChem (CID 122191729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).