2-amino-3-methyl-1-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one

C13H27N3O — CID 121226203

IUPAC2-amino-3-methyl-1-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)C(N)C(=O)N1CC[C@H](N(C)C(C)C)C1
InChIInChI=1S/C13H27N3O/c1-9(2)12(14)13(17)16-7-6-11(8-16)15(5)10(3)4/h9-12H,6-8,14H2,1-5H3/t11-,12?/m0/s1
InChIKeyYPXCUZPYUJMYDU-PXYINDEMSA-N
MW241.38 g/mol
LogP0.91
Rot. Bonds4

About 2-amino-3-methyl-1-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one

2-amino-3-methyl-1-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one (PubChem CID 121226203) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-amino-3-methyl-1-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-amino-3-methyl-1-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one
PubChem CID121226203
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name2-amino-3-methyl-1-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)C(N)C(=O)N1CC[C@H](N(C)C(C)C)C1
InChIInChI=1S/C13H27N3O/c1-9(2)12(14)13(17)16-7-6-11(8-16)15(5)10(3)4/h9-12H,6-8,14H2,1-5H3/t11-,12?/m0/s1
InChIKeyYPXCUZPYUJMYDU-PXYINDEMSA-N
XLogP0.91
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-methyl-1-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one
CID 66568039
2-amino-1-[3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 77144341
N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-methylacetamide
CID 77144249
(2R)-2-amino-1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-1-one
CID 79011713
(2S)-2-amino-1-[(3R)-3-[methyl(propan-2-yl)amino]piperidin-1-yl]propan-1-one
CID 66568007
(2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 63167021
N-[(3S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-cyclopropylacetamide
CID 66567713
(2R)-2-amino-3-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one
CID 79013338
N-methyl-3-[methyl(propan-2-yl)amino]-N-propan-2-ylpyrrolidine-1-carboxamide
CID 158561695
(2R)-2-amino-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 79012715
N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylacetamide
CID 66567701
1-[(2S)-2-amino-3-methylbutanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 61162789

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 2-amino-3-methyl-1-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one (CID 121226203) is 2-amino-3-methyl-1-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 2-amino-3-methyl-1-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 2-amino-3-methyl-1-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one is CC(C)C(N)C(=O)N1CC[C@H](N(C)C(C)C)C1.
What is the InChIKey of 2-amino-3-methyl-1-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one?
The InChIKey is YPXCUZPYUJMYDU-PXYINDEMSA-N. The full InChI is InChI=1S/C13H27N3O/c1-9(2)12(14)13(17)16-7-6-11(8-16)15(5)10(3)4/h9-12H,6-8,14H2,1-5H3/t11-,12?/m0/s1.
What are the key properties of 2-amino-3-methyl-1-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one?
2-amino-3-methyl-1-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one has a molecular weight of 241.38 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 121226203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).