(2R,5R)-5-tert-butyl-2-methylpiperidin-1-ium-3-one

C10H20NO+ — CID 6984988

IUPAC(2R,5R)-5-tert-butyl-2-methylpiperidin-1-ium-3-one
SMILESC[C@H]1[NH2+]C[C@@H](C(C)(C)C)CC1=O
InChIInChI=1S/C10H19NO/c1-7-9(12)5-8(6-11-7)10(2,3)4/h7-8,11H,5-6H2,1-4H3/p+1/t7-,8+/m1/s1
InChIKeyJRMBCPQPNZTSPR-SFYZADRCSA-O
MW170.28 g/mol
LogP0.57
Rot. Bonds

About (2R,5R)-5-tert-butyl-2-methylpiperidin-1-ium-3-one

(2R,5R)-5-tert-butyl-2-methylpiperidin-1-ium-3-one (PubChem CID 6984988) has the molecular formula C10H20NO+ and a molecular weight of 170.28 g/mol. Its IUPAC name is (2R,5R)-5-tert-butyl-2-methylpiperidin-1-ium-3-one.

Molecular Properties

Compound Name(2R,5R)-5-tert-butyl-2-methylpiperidin-1-ium-3-one
PubChem CID6984988
Molecular FormulaC10H20NO+
Molecular Weight170.28 g/mol
Exact Mass170.15
IUPAC Name(2R,5R)-5-tert-butyl-2-methylpiperidin-1-ium-3-one
SMILESC[C@H]1[NH2+]C[C@@H](C(C)(C)C)CC1=O
InChIInChI=1S/C10H19NO/c1-7-9(12)5-8(6-11-7)10(2,3)4/h7-8,11H,5-6H2,1-4H3/p+1/t7-,8+/m1/s1
InChIKeyJRMBCPQPNZTSPR-SFYZADRCSA-O
XLogP0.57
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one
CID 7201222
(2R,5S)-5-tert-butyl-1,2-dimethylpiperidin-3-one
CID 1415635
trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one
CID 102330787
5-tert-butyl-2-methylcycloheptan-1-one
CID 73120802
4-tert-butyl-2-dimethylsilyloxycyclopentan-1-one
CID 173399559
(2E)-5-tert-butyl-2-hydroxyiminocyclohexan-1-one
CID 10702610
(3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 91495086
4-tert-butyl-6-methyloxan-2-one
CID 23598675
3-tert-butyloxolane-2,5-dione
CID 10820811
1,4-ditert-butylpiperidine-2,6-dione
CID 23591871
5-tert-butyl-3-ethylcyclohexane-1,2-dione
CID 146741917
4-tert-butylcyclohexan-1-one
CID 7392

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-tert-butyl-2-methylpiperidin-1-ium-3-one?
The IUPAC name of (2R,5R)-5-tert-butyl-2-methylpiperidin-1-ium-3-one (CID 6984988) is (2R,5R)-5-tert-butyl-2-methylpiperidin-1-ium-3-one.
What is the SMILES notation for (2R,5R)-5-tert-butyl-2-methylpiperidin-1-ium-3-one?
The canonical SMILES for (2R,5R)-5-tert-butyl-2-methylpiperidin-1-ium-3-one is C[C@H]1[NH2+]C[C@@H](C(C)(C)C)CC1=O.
What is the InChIKey of (2R,5R)-5-tert-butyl-2-methylpiperidin-1-ium-3-one?
The InChIKey is JRMBCPQPNZTSPR-SFYZADRCSA-O. The full InChI is InChI=1S/C10H19NO/c1-7-9(12)5-8(6-11-7)10(2,3)4/h7-8,11H,5-6H2,1-4H3/p+1/t7-,8+/m1/s1.
What are the key properties of (2R,5R)-5-tert-butyl-2-methylpiperidin-1-ium-3-one?
(2R,5R)-5-tert-butyl-2-methylpiperidin-1-ium-3-one has a molecular weight of 170.28 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-tert-butyl-2-methylpiperidin-1-ium-3-one is sourced from PubChem (CID 6984988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).