1-[(2S,4S)-4-tert-butyl-2-methanidylpiperidin-1-yl]ethanone;yttrium

C12H21NOY-2 — CID 167352125

IUPAC1-[(2S,4S)-4-tert-butyl-2-methanidylpiperidin-1-yl]ethanone;yttrium
SMILES[CH2-]C(=O)N1CC[C@H](C(C)(C)C)C[C@@H]1[CH2-].[Y]
InChIInChI=1S/C12H21NO.Y/c1-9-8-11(12(3,4)5)6-7-13(9)10(2)14;/h9,11H,1-2,6-8H2,3-5H3;/q-2;/t9-,11-;/m0./s1
InChIKeyINAZVWABGCFZDZ-ROLPUNSJSA-N
MW284.21 g/mol
LogP2.31
Rot. Bonds

About 1-[(2S,4S)-4-tert-butyl-2-methanidylpiperidin-1-yl]ethanone;yttrium

1-[(2S,4S)-4-tert-butyl-2-methanidylpiperidin-1-yl]ethanone;yttrium (PubChem CID 167352125) has the molecular formula C12H21NOY-2 and a molecular weight of 284.21 g/mol. Its IUPAC name is 1-[(2S,4S)-4-tert-butyl-2-methanidylpiperidin-1-yl]ethanone;yttrium.

Molecular Properties

Compound Name1-[(2S,4S)-4-tert-butyl-2-methanidylpiperidin-1-yl]ethanone;yttrium
PubChem CID167352125
Molecular FormulaC12H21NOY-2
Molecular Weight284.21 g/mol
Exact Mass284.07
IUPAC Name1-[(2S,4S)-4-tert-butyl-2-methanidylpiperidin-1-yl]ethanone;yttrium
SMILES[CH2-]C(=O)N1CC[C@H](C(C)(C)C)C[C@@H]1[CH2-].[Y]
InChIInChI=1S/C12H21NO.Y/c1-9-8-11(12(3,4)5)6-7-13(9)10(2)14;/h9,11H,1-2,6-8H2,3-5H3;/q-2;/t9-,11-;/m0./s1
InChIKeyINAZVWABGCFZDZ-ROLPUNSJSA-N
XLogP2.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butyl-2-methanidylpyrrolidin-1-yl)ethanone;yttrium
CID 167352148
tert-butyl (2S)-4-tert-butyl-2-methylpiperidine-1-carboxylate
CID 102268017
1-(4-tert-butylpiperidin-1-yl)ethanone;ethane
CID 165078981
2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile
CID 155794380
bis(4-tert-butylcyclohexyl) ethanediperoxoate
CID 102003397
(4-tert-butylpiperidin-1-yl)-(1-methylazetidin-3-yl)methanone
CID 171417283
4-tert-butylpiperidine-1-sulfonyl chloride
CID 62089689
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966
4-tert-butyl-1-cyclopropylsulfonylpiperidine
CID 59732265
1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
CID 62091794
bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone;methane
CID 159596797
1,3-ditert-butylcyclopentane;ethane
CID 161179598

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-tert-butyl-2-methanidylpiperidin-1-yl]ethanone;yttrium?
The IUPAC name of 1-[(2S,4S)-4-tert-butyl-2-methanidylpiperidin-1-yl]ethanone;yttrium (CID 167352125) is 1-[(2S,4S)-4-tert-butyl-2-methanidylpiperidin-1-yl]ethanone;yttrium.
What is the SMILES notation for 1-[(2S,4S)-4-tert-butyl-2-methanidylpiperidin-1-yl]ethanone;yttrium?
The canonical SMILES for 1-[(2S,4S)-4-tert-butyl-2-methanidylpiperidin-1-yl]ethanone;yttrium is [CH2-]C(=O)N1CC[C@H](C(C)(C)C)C[C@@H]1[CH2-].[Y].
What is the InChIKey of 1-[(2S,4S)-4-tert-butyl-2-methanidylpiperidin-1-yl]ethanone;yttrium?
The InChIKey is INAZVWABGCFZDZ-ROLPUNSJSA-N. The full InChI is InChI=1S/C12H21NO.Y/c1-9-8-11(12(3,4)5)6-7-13(9)10(2)14;/h9,11H,1-2,6-8H2,3-5H3;/q-2;/t9-,11-;/m0./s1.
What are the key properties of 1-[(2S,4S)-4-tert-butyl-2-methanidylpiperidin-1-yl]ethanone;yttrium?
1-[(2S,4S)-4-tert-butyl-2-methanidylpiperidin-1-yl]ethanone;yttrium has a molecular weight of 284.21 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-tert-butyl-2-methanidylpiperidin-1-yl]ethanone;yttrium is sourced from PubChem (CID 167352125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).