[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C18H19NO6 — CID 7553374

IUPAC[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1cc(O)c2ccccc2c1O)NC[C@H]1CCCO1
InChIInChI=1S/C18H19NO6/c20-15-8-14(17(22)13-6-2-1-5-12(13)15)18(23)25-10-16(21)19-9-11-4-3-7-24-11/h1-2,5-6,8,11,20,22H,3-4,7,9-10H2,(H,19,21)/t11-/m1/s1
InChIKeyCPLMBJZQYIJQND-LLVKDONJSA-N
MW345.35 g/mol
LogP1.70
Rot. Bonds5

About [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 7553374) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID7553374
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1cc(O)c2ccccc2c1O)NC[C@H]1CCCO1
InChIInChI=1S/C18H19NO6/c20-15-8-14(17(22)13-6-2-1-5-12(13)15)18(23)25-10-16(21)19-9-11-4-3-7-24-11/h1-2,5-6,8,11,20,22H,3-4,7,9-10H2,(H,19,21)/t11-/m1/s1
InChIKeyCPLMBJZQYIJQND-LLVKDONJSA-N
XLogP1.70
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] naphthalene-1-carboxylate
CID 2436180
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2080081
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate
CID 8022131
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-benzoylbenzoate
CID 2621831
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-phenylquinoline-4-carboxylate
CID 2389461
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 23767440
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-ethylindole-3-carboxylate
CID 42890150
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2,3-dichlorobenzoate
CID 2487426
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-naphthalen-1-ylacetyl)amino]benzoate
CID 3980497
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23856693
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2380061

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 7553374) is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate is O=C(COC(=O)c1cc(O)c2ccccc2c1O)NC[C@H]1CCCO1.
What is the InChIKey of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is CPLMBJZQYIJQND-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19NO6/c20-15-8-14(17(22)13-6-2-1-5-12(13)15)18(23)25-10-16(21)19-9-11-4-3-7-24-11/h1-2,5-6,8,11,20,22H,3-4,7,9-10H2,(H,19,21)/t11-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7553374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).