(2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide

C13H25N3O — CID 61173160

IUPAC(2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C13H25N3O/c1-3-9(2)12(14)13(17)15-11-8-16-6-4-10(11)5-7-16/h9-12H,3-8,14H2,1-2H3,(H,15,17)/t9?,11?,12-/m0/s1
InChIKeyWJRKSCOQAZGULI-NHNAUAITSA-N
MW239.36 g/mol
LogP0.57
Rot. Bonds4

About (2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide

(2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide (PubChem CID 61173160) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is (2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide
PubChem CID61173160
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name(2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C13H25N3O/c1-3-9(2)12(14)13(17)15-11-8-16-6-4-10(11)5-7-16/h9-12H,3-8,14H2,1-2H3,(H,15,17)/t9?,11?,12-/m0/s1
InChIKeyWJRKSCOQAZGULI-NHNAUAITSA-N
XLogP0.57
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-cyclopropyl-3-methylpentanamide
CID 24695258
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylamino)propanamide
CID 62637094
(2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 82962152
2-amino-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylpentanamide
CID 61274117
(2S,3S)-2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methylpentanamide
CID 61155991
(2S,3S)-2-amino-3-methyl-N-(2-methylcyclopentyl)pentanamide
CID 63281460
2-amino-N-(1-ethylpiperidin-4-yl)-3-methylpentanamide
CID 54917233
(2S)-2-amino-N-(2,3-dimethylcyclopentyl)-3-methylpentanamide
CID 64907204
(2S)-2-amino-N-[(1R,2R)-2-hydroxycyclohexyl]-3-methylpentanamide
CID 107221962
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclopentane-1-carboxylic acid
CID 64812508
2-amino-N-(1-tert-butylpiperidin-4-yl)-3-methylpentanamide
CID 54863095
2-amino-N-[2-(hydroxymethyl)cyclohexyl]-3-methylpentanamide
CID 106361554

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide (CID 61173160) is (2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide is CCC(C)[C@H](N)C(=O)NC1CN2CCC1CC2.
What is the InChIKey of (2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide?
The InChIKey is WJRKSCOQAZGULI-NHNAUAITSA-N. The full InChI is InChI=1S/C13H25N3O/c1-3-9(2)12(14)13(17)15-11-8-16-6-4-10(11)5-7-16/h9-12H,3-8,14H2,1-2H3,(H,15,17)/t9?,11?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide?
(2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide has a molecular weight of 239.36 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide is sourced from PubChem (CID 61173160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).