3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ylidene]piperidin-2-one

C14H21NO — CID 166445808

IUPAC3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ylidene]piperidin-2-one
SMILESO=C1NCCC/C1=C1/C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C14H21NO/c16-14-13(6-3-7-15-14)12-8-10-4-1-2-5-11(10)9-12/h10-11H,1-9H2,(H,15,16)/b13-12-/t10-,11+/m0/s1
InChIKeyRSZDHJUTAHLRKM-HDTCZIKISA-N
MW219.33 g/mol
LogP2.79
Rot. Bonds

About 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ylidene]piperidin-2-one

3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ylidene]piperidin-2-one (PubChem CID 166445808) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ylidene]piperidin-2-one.

Molecular Properties

Compound Name3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ylidene]piperidin-2-one
PubChem CID166445808
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ylidene]piperidin-2-one
SMILESO=C1NCCC/C1=C1/C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C14H21NO/c16-14-13(6-3-7-15-14)12-8-10-4-1-2-5-11(10)9-12/h10-11H,1-9H2,(H,15,16)/b13-12-/t10-,11+/m0/s1
InChIKeyRSZDHJUTAHLRKM-HDTCZIKISA-N
XLogP2.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ylidene]piperidin-2-one with MolForge

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Related Compounds

3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-one
CID 20504630
4-cyclopentylpiperidin-2-one
CID 75132410
(3S)-3-cyclohexylpiperidin-2-one
CID 124514859
(3aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 139265840
4-hydroxyazepane-2,3-dione
CID 117273468
5-cyclopentylpiperidin-2-one
CID 166606710
2,3,4,4a,5,6,7,8,10,10a-decahydro-1H-phenanthren-9-one
CID 82254217
8-cyclohexyl-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 82159405
(5S)-5-cyclopentylpyrrolidin-2-one
CID 15156533
azocane-2,3,4,5-tetrone
CID 22066355
3-cyclohexylcyclopentan-1-one
CID 11105726
(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235574

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ylidene]piperidin-2-one?
The IUPAC name of 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ylidene]piperidin-2-one (CID 166445808) is 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ylidene]piperidin-2-one.
What is the SMILES notation for 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ylidene]piperidin-2-one?
The canonical SMILES for 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ylidene]piperidin-2-one is O=C1NCCC/C1=C1/C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ylidene]piperidin-2-one?
The InChIKey is RSZDHJUTAHLRKM-HDTCZIKISA-N. The full InChI is InChI=1S/C14H21NO/c16-14-13(6-3-7-15-14)12-8-10-4-1-2-5-11(10)9-12/h10-11H,1-9H2,(H,15,16)/b13-12-/t10-,11+/m0/s1.
What are the key properties of 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ylidene]piperidin-2-one?
3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ylidene]piperidin-2-one has a molecular weight of 219.33 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ylidene]piperidin-2-one is sourced from PubChem (CID 166445808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).