(3E,3aR,6aS)-3-(anilinomethylidene)-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one

C17H21NO2 — CID 101403527

IUPAC(3E,3aR,6aS)-3-(anilinomethylidene)-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one
SMILESCC1(C)CC[C@@H]2/C(=C\Nc3ccccc3)C(=O)O[C@@]21C
InChIInChI=1S/C17H21NO2/c1-16(2)10-9-14-13(15(19)20-17(14,16)3)11-18-12-7-5-4-6-8-12/h4-8,11,14,18H,9-10H2,1-3H3/b13-11+/t14-,17+/m1/s1
InChIKeyNGEAKWJZKLRTDU-CSYXYTOGSA-N
MW271.36 g/mol
LogP3.73
Rot. Bonds2

About (3E,3aR,6aS)-3-(anilinomethylidene)-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one

(3E,3aR,6aS)-3-(anilinomethylidene)-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one (PubChem CID 101403527) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (3E,3aR,6aS)-3-(anilinomethylidene)-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3E,3aR,6aS)-3-(anilinomethylidene)-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one
PubChem CID101403527
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(3E,3aR,6aS)-3-(anilinomethylidene)-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one
SMILESCC1(C)CC[C@@H]2/C(=C\Nc3ccccc3)C(=O)O[C@@]21C
InChIInChI=1S/C17H21NO2/c1-16(2)10-9-14-13(15(19)20-17(14,16)3)11-18-12-7-5-4-6-8-12/h4-8,11,14,18H,9-10H2,1-3H3/b13-11+/t14-,17+/m1/s1
InChIKeyNGEAKWJZKLRTDU-CSYXYTOGSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98102347
(1R,4Z,5S)-4-[(1H-indazol-3-ylamino)methylidene]-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
CID 177449894
4-(anilinomethylidene)-2,2,5,5-tetramethyloxolan-3-one
CID 53447585
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
N-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide
CID 23310044
N-[4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methylamino]phenyl]acetamide
CID 163054942
5-[(4-cyclopropylsulfonylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540429
5-[anilino(deuterio)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 118894228
2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 17138504
(2Z,6R)-2-(anilinomethylidene)-6-methylcyclohexan-1-one
CID 124675292
(1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98102344
(1R,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 162812947

Frequently Asked Questions

What is the IUPAC name of (3E,3aR,6aS)-3-(anilinomethylidene)-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one?
The IUPAC name of (3E,3aR,6aS)-3-(anilinomethylidene)-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one (CID 101403527) is (3E,3aR,6aS)-3-(anilinomethylidene)-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3E,3aR,6aS)-3-(anilinomethylidene)-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one?
The canonical SMILES for (3E,3aR,6aS)-3-(anilinomethylidene)-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one is CC1(C)CC[C@@H]2/C(=C\Nc3ccccc3)C(=O)O[C@@]21C.
What is the InChIKey of (3E,3aR,6aS)-3-(anilinomethylidene)-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one?
The InChIKey is NGEAKWJZKLRTDU-CSYXYTOGSA-N. The full InChI is InChI=1S/C17H21NO2/c1-16(2)10-9-14-13(15(19)20-17(14,16)3)11-18-12-7-5-4-6-8-12/h4-8,11,14,18H,9-10H2,1-3H3/b13-11+/t14-,17+/m1/s1.
What are the key properties of (3E,3aR,6aS)-3-(anilinomethylidene)-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one?
(3E,3aR,6aS)-3-(anilinomethylidene)-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one has a molecular weight of 271.36 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,6aS)-3-(anilinomethylidene)-6,6,6a-trimethyl-4,5-dihydro-3aH-cyclopenta[b]furan-2-one is sourced from PubChem (CID 101403527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).