ethyl 6-[[(3S)-2-oxooxetan-3-yl]carbamoyl]naphthalene-2-carboxylate

C17H15NO5 — CID 46899634

IUPACethyl 6-[[(3S)-2-oxooxetan-3-yl]carbamoyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)N[C@H]3COC3=O)ccc2c1
InChIInChI=1S/C17H15NO5/c1-2-22-16(20)13-6-4-10-7-12(5-3-11(10)8-13)15(19)18-14-9-23-17(14)21/h3-8,14H,2,9H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyGBFFKAZQFUHIDZ-AWEZNQCLSA-N
MW313.31 g/mol
LogP1.67
Rot. Bonds4

About ethyl 6-[[(3S)-2-oxooxetan-3-yl]carbamoyl]naphthalene-2-carboxylate

ethyl 6-[[(3S)-2-oxooxetan-3-yl]carbamoyl]naphthalene-2-carboxylate (PubChem CID 46899634) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl 6-[[(3S)-2-oxooxetan-3-yl]carbamoyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(3S)-2-oxooxetan-3-yl]carbamoyl]naphthalene-2-carboxylate
PubChem CID46899634
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Nameethyl 6-[[(3S)-2-oxooxetan-3-yl]carbamoyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)N[C@H]3COC3=O)ccc2c1
InChIInChI=1S/C17H15NO5/c1-2-22-16(20)13-6-4-10-7-12(5-3-11(10)8-13)15(19)18-14-9-23-17(14)21/h3-8,14H,2,9H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyGBFFKAZQFUHIDZ-AWEZNQCLSA-N
XLogP1.67
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(3S)-2-oxooxetan-3-yl]carbamoyl]naphthalene-2-carboxylate?
The IUPAC name of ethyl 6-[[(3S)-2-oxooxetan-3-yl]carbamoyl]naphthalene-2-carboxylate (CID 46899634) is ethyl 6-[[(3S)-2-oxooxetan-3-yl]carbamoyl]naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-[[(3S)-2-oxooxetan-3-yl]carbamoyl]naphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-[[(3S)-2-oxooxetan-3-yl]carbamoyl]naphthalene-2-carboxylate is CCOC(=O)c1ccc2cc(C(=O)N[C@H]3COC3=O)ccc2c1.
What is the InChIKey of ethyl 6-[[(3S)-2-oxooxetan-3-yl]carbamoyl]naphthalene-2-carboxylate?
The InChIKey is GBFFKAZQFUHIDZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15NO5/c1-2-22-16(20)13-6-4-10-7-12(5-3-11(10)8-13)15(19)18-14-9-23-17(14)21/h3-8,14H,2,9H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of ethyl 6-[[(3S)-2-oxooxetan-3-yl]carbamoyl]naphthalene-2-carboxylate?
ethyl 6-[[(3S)-2-oxooxetan-3-yl]carbamoyl]naphthalene-2-carboxylate has a molecular weight of 313.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(3S)-2-oxooxetan-3-yl]carbamoyl]naphthalene-2-carboxylate is sourced from PubChem (CID 46899634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).