(2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one

C17H31N3O2 — CID 119735035

IUPAC(2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C17H31N3O2/c1-17(2,3)15(18)16(22)20-10-6-13(7-11-20)12-14(21)19-8-4-5-9-19/h13,15H,4-12,18H2,1-3H3/t15-/m1/s1
InChIKeyJVCKXSVIFZNDPU-OAHLLOKOSA-N
MW309.45 g/mol
LogP1.61
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one

(2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one (PubChem CID 119735035) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one
PubChem CID119735035
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C17H31N3O2/c1-17(2,3)15(18)16(22)20-10-6-13(7-11-20)12-14(21)19-8-4-5-9-19/h13,15H,4-12,18H2,1-3H3/t15-/m1/s1
InChIKeyJVCKXSVIFZNDPU-OAHLLOKOSA-N
XLogP1.61
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

2-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]acetamide;hydrochloride
CID 119727585
2-amino-1-(4-ethylazepan-1-yl)-3,3-dimethylbutan-1-one
CID 77024566
2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one
CID 77002418
(2S)-2-amino-1-[4-(methoxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119776125
(2R)-2-amino-3,3-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one
CID 103929400
1-[[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]piperidin-2-one
CID 119794155
(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119675086
(2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119851985
2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 76895179
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 77073242

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one (CID 119735035) is (2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one is CC(C)(C)[C@H](N)C(=O)N1CCC(CC(=O)N2CCCC2)CC1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one?
The InChIKey is JVCKXSVIFZNDPU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-17(2,3)15(18)16(22)20-10-6-13(7-11-20)12-14(21)19-8-4-5-9-19/h13,15H,4-12,18H2,1-3H3/t15-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one?
(2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one has a molecular weight of 309.45 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 119735035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).