(2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one

C14H26N2O — CID 119788119

IUPAC(2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CC2CCCCC2C1
InChIInChI=1S/C14H26N2O/c1-14(2,3)12(15)13(17)16-8-10-6-4-5-7-11(10)9-16/h10-12H,4-9,15H2,1-3H3/t10?,11?,12-/m1/s1
InChIKeyZRJIBICGEZBFTB-HTAVTVPLSA-N
MW238.37 g/mol
LogP2.01
Rot. Bonds1

About (2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one

(2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one (PubChem CID 119788119) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is (2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one
PubChem CID119788119
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name(2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CC2CCCCC2C1
InChIInChI=1S/C14H26N2O/c1-14(2,3)12(15)13(17)16-8-10-6-4-5-7-11(10)9-16/h10-12H,4-9,15H2,1-3H3/t10?,11?,12-/m1/s1
InChIKeyZRJIBICGEZBFTB-HTAVTVPLSA-N
XLogP2.01
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 107220766
(2S)-2-amino-1-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,3-dimethylbutan-1-one
CID 113399194
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-3-carboxylic acid
CID 61157543
(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119675086
2-amino-3,3-dimethyl-1-[(3R)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]butan-1-one
CID 70860436
2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one
CID 77002418
(2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119874499
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetic acid
CID 66952617
2-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83197207
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one
CID 43620385
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 103532865

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one (CID 119788119) is (2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](N)C(=O)N1CC2CCCCC2C1.
What is the InChIKey of (2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one?
The InChIKey is ZRJIBICGEZBFTB-HTAVTVPLSA-N. The full InChI is InChI=1S/C14H26N2O/c1-14(2,3)12(15)13(17)16-8-10-6-4-5-7-11(10)9-16/h10-12H,4-9,15H2,1-3H3/t10?,11?,12-/m1/s1.
What are the key properties of (2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one?
(2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one has a molecular weight of 238.37 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one is sourced from PubChem (CID 119788119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).