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

C16H15NO4 — CID 10379181

IUPAC[(1S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] naphthalene-1-carboxylate
SMILESC[C@@]1([C@H](OC(=O)c2cccc3ccccc23)C(N)=O)CO1
InChIInChI=1S/C16H15NO4/c1-16(9-20-16)13(14(17)18)21-15(19)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,9H2,1H3,(H2,17,18)/t13-,16+/m1/s1
InChIKeyWFELRYQTJNDKES-CJNGLKHVSA-N
MW285.30 g/mol
LogP1.64
Rot. Bonds4

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

[(1S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] naphthalene-1-carboxylate (PubChem CID 10379181) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is [(1S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[(1S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] naphthalene-1-carboxylate
PubChem CID10379181
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name[(1S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] naphthalene-1-carboxylate
SMILESC[C@@]1([C@H](OC(=O)c2cccc3ccccc23)C(N)=O)CO1
InChIInChI=1S/C16H15NO4/c1-16(9-20-16)13(14(17)18)21-15(19)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,9H2,1H3,(H2,17,18)/t13-,16+/m1/s1
InChIKeyWFELRYQTJNDKES-CJNGLKHVSA-N
XLogP1.64
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.64
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-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] naphthalene-1-carboxylate?
The IUPAC name of [(1S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] naphthalene-1-carboxylate (CID 10379181) is [(1S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] naphthalene-1-carboxylate.
What is the SMILES notation for [(1S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] naphthalene-1-carboxylate?
The canonical SMILES for [(1S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] naphthalene-1-carboxylate is C[C@@]1([C@H](OC(=O)c2cccc3ccccc23)C(N)=O)CO1.
What is the InChIKey of [(1S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] naphthalene-1-carboxylate?
The InChIKey is WFELRYQTJNDKES-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H15NO4/c1-16(9-20-16)13(14(17)18)21-15(19)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,9H2,1H3,(H2,17,18)/t13-,16+/m1/s1.
What are the key properties of [(1S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] naphthalene-1-carboxylate?
[(1S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] naphthalene-1-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 1.64, 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-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] naphthalene-1-carboxylate is sourced from PubChem (CID 10379181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).