(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one

C19H25NO2 — CID 11822686

IUPAC(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one
SMILESCC1=C2C=C([C@H](C)C(=O)N3CCCC3)CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C19H25NO2/c1-13(18(22)20-10-4-5-11-20)15-6-8-19(3)9-7-17(21)14(2)16(19)12-15/h7,9,12-13H,4-6,8,10-11H2,1-3H3/t13-,19-/m0/s1
InChIKeyNDADBRXHKUIWTH-DJJJIMSYSA-N
MW299.41 g/mol
LogP3.43
Rot. Bonds2

About (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one

(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one (PubChem CID 11822686) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one
PubChem CID11822686
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one
SMILESCC1=C2C=C([C@H](C)C(=O)N3CCCC3)CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C19H25NO2/c1-13(18(22)20-10-4-5-11-20)15-6-8-19(3)9-7-17(21)14(2)16(19)12-15/h7,9,12-13H,4-6,8,10-11H2,1-3H3/t13-,19-/m0/s1
InChIKeyNDADBRXHKUIWTH-DJJJIMSYSA-N
XLogP3.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one?
The IUPAC name of (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one (CID 11822686) is (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one.
What is the SMILES notation for (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one?
The canonical SMILES for (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one is CC1=C2C=C([C@H](C)C(=O)N3CCCC3)CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one?
The InChIKey is NDADBRXHKUIWTH-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-13(18(22)20-10-4-5-11-20)15-6-8-19(3)9-7-17(21)14(2)16(19)12-15/h7,9,12-13H,4-6,8,10-11H2,1-3H3/t13-,19-/m0/s1.
What are the key properties of (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one?
(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one has a molecular weight of 299.41 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one is sourced from PubChem (CID 11822686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).