(2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one

C13H24N2O — CID 65320801

IUPAC(2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCCC2CCCC21
InChIInChI=1S/C13H24N2O/c1-9(2)12(14)13(16)15-8-4-6-10-5-3-7-11(10)15/h9-12H,3-8,14H2,1-2H3/t10?,11?,12-/m0/s1
InChIKeyPARVMWSQNZUAGC-MCIGGMRASA-N
MW224.35 g/mol
LogP1.76
Rot. Bonds2

About (2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one

(2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one (PubChem CID 65320801) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is (2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one
PubChem CID65320801
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name(2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCCC2CCCC21
InChIInChI=1S/C13H24N2O/c1-9(2)12(14)13(16)15-8-4-6-10-5-3-7-11(10)15/h9-12H,3-8,14H2,1-2H3/t10?,11?,12-/m0/s1
InChIKeyPARVMWSQNZUAGC-MCIGGMRASA-N
XLogP1.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-1-(6-azabicyclo[3.2.0]heptan-6-yl)-3-methylbutan-1-one;hydrochloride
CID 130762788
(2S)-2-amino-1-(2-cyclopentylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119300932
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one
CID 107031197
(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one
CID 102726137
2-amino-1-(2-cyclopropylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 130978633
1-(2-cyclohexylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 61063339
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 77065272
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-chloro-2-methylpropan-1-one
CID 65318934
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 77065277
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 12919066
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177223848
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 79013261

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one?
The IUPAC name of (2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one (CID 65320801) is (2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one.
What is the SMILES notation for (2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one?
The canonical SMILES for (2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CCCC2CCCC21.
What is the InChIKey of (2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one?
The InChIKey is PARVMWSQNZUAGC-MCIGGMRASA-N. The full InChI is InChI=1S/C13H24N2O/c1-9(2)12(14)13(16)15-8-4-6-10-5-3-7-11(10)15/h9-12H,3-8,14H2,1-2H3/t10?,11?,12-/m0/s1.
What are the key properties of (2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one?
(2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one has a molecular weight of 224.35 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one is sourced from PubChem (CID 65320801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).