2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C12H22N2O — CID 171544765

IUPAC2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESC=C[C@@H]1CCN(C(=O)C(N)C(C)(C)C)C1
InChIInChI=1S/C12H22N2O/c1-5-9-6-7-14(8-9)11(15)10(13)12(2,3)4/h5,9-10H,1,6-8,13H2,2-4H3/t9-,10?/m1/s1
InChIKeyPOFSLLGGCXOECC-YHMJZVADSA-N
MW210.32 g/mol
LogP1.39
Rot. Bonds2

About 2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one

2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 171544765) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID171544765
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESC=C[C@@H]1CCN(C(=O)C(N)C(C)(C)C)C1
InChIInChI=1S/C12H22N2O/c1-5-9-6-7-14(8-9)11(15)10(13)12(2,3)4/h5,9-10H,1,6-8,13H2,2-4H3/t9-,10?/m1/s1
InChIKeyPOFSLLGGCXOECC-YHMJZVADSA-N
XLogP1.39
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 103532865
(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119675086
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetic acid
CID 66952617
methyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate
CID 113402196
(2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 102957351
2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 77073242
1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-3-carboxylic acid
CID 61157543
(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 107220766
(2R)-2-amino-3,3-dimethyl-1-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-one
CID 103929897
(2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one
CID 119788119
2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one
CID 77002418

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 171544765) is 2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one is C=C[C@@H]1CCN(C(=O)C(N)C(C)(C)C)C1.
What is the InChIKey of 2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is POFSLLGGCXOECC-YHMJZVADSA-N. The full InChI is InChI=1S/C12H22N2O/c1-5-9-6-7-14(8-9)11(15)10(13)12(2,3)4/h5,9-10H,1,6-8,13H2,2-4H3/t9-,10?/m1/s1.
What are the key properties of 2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 171544765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).