5-amino-5-(hydroperoxymethyl)-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C19H21NO4 — CID 18728504

IUPAC5-amino-5-(hydroperoxymethyl)-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESNC1(COO)CC2COC(=O)C2(Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C19H21NO4/c20-18(12-24-22)9-16-10-23-17(21)19(16,11-18)8-13-5-6-14-3-1-2-4-15(14)7-13/h1-7,16,22H,8-12,20H2
InChIKeyUENHSQHAKNKBIW-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.52
Rot. Bonds4

About 5-amino-5-(hydroperoxymethyl)-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

5-amino-5-(hydroperoxymethyl)-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 18728504) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-amino-5-(hydroperoxymethyl)-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name5-amino-5-(hydroperoxymethyl)-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID18728504
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name5-amino-5-(hydroperoxymethyl)-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESNC1(COO)CC2COC(=O)C2(Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C19H21NO4/c20-18(12-24-22)9-16-10-23-17(21)19(16,11-18)8-13-5-6-14-3-1-2-4-15(14)7-13/h1-7,16,22H,8-12,20H2
InChIKeyUENHSQHAKNKBIW-UHFFFAOYSA-N
XLogP2.52
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

5-amino-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
CID 70158833
(3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
CID 70160856
ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate
CID 23392492
(1R)-1-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 67594160
3-(naphthalen-2-ylmethyl)-3-(3-oxobutyl)oxolane-2,4-dione
CID 46848179
ethyl (1S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropane-1-carboxylate
CID 166441673
3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963152
tert-butyl 7-hydroxy-7-(naphthalen-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963158
9-methyl-7-(naphthalen-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963155
N-[4-[2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]-2-phenylacetamide;hydrochloride
CID 90198032
2-(4-bromophenyl)-1-(naphthalen-2-ylmethyl)cyclopropan-1-amine;hydrochloride
CID 90198033
bis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 102388381

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(hydroperoxymethyl)-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of 5-amino-5-(hydroperoxymethyl)-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 18728504) is 5-amino-5-(hydroperoxymethyl)-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 5-amino-5-(hydroperoxymethyl)-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 5-amino-5-(hydroperoxymethyl)-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is NC1(COO)CC2COC(=O)C2(Cc2ccc3ccccc3c2)C1.
What is the InChIKey of 5-amino-5-(hydroperoxymethyl)-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is UENHSQHAKNKBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c20-18(12-24-22)9-16-10-23-17(21)19(16,11-18)8-13-5-6-14-3-1-2-4-15(14)7-13/h1-7,16,22H,8-12,20H2.
What are the key properties of 5-amino-5-(hydroperoxymethyl)-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
5-amino-5-(hydroperoxymethyl)-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 327.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(hydroperoxymethyl)-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 18728504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).