(2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one

C13H27N3O — CID 81463691

IUPAC(2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H27N3O/c1-6-9(2)12(14)13(17)16-7-10(3)11(8-16)15(4)5/h9-12H,6-8,14H2,1-5H3/t9-,10?,11?,12-/m0/s1
InChIKeyHSBQAHLZKHRDMY-XKGSQUFQSA-N
MW241.38 g/mol
LogP0.77
Rot. Bonds4

About (2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one

(2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one (PubChem CID 81463691) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one
PubChem CID81463691
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name(2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H27N3O/c1-6-9(2)12(14)13(17)16-7-10(3)11(8-16)15(4)5/h9-12H,6-8,14H2,1-5H3/t9-,10?,11?,12-/m0/s1
InChIKeyHSBQAHLZKHRDMY-XKGSQUFQSA-N
XLogP0.77
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 ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one
CID 81465315
(2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one
CID 103950797
2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methoxybutan-1-one
CID 81465305
2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
CID 107905567
5-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylpentan-1-one
CID 104685422
(2S)-2-amino-1-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylpentan-1-one
CID 104940920
2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one
CID 81464234
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
2-[1-[(2S,3S)-2-amino-3-methylpentanoyl]azetidin-3-yl]acetic acid
CID 64605406
2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-methylamino]butanoic acid
CID 81474668
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
CID 63634723
2-amino-1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 79180939

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one (CID 81463691) is (2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one is CC[C@H](C)[C@H](N)C(=O)N1CC(C)C(N(C)C)C1.
What is the InChIKey of (2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one?
The InChIKey is HSBQAHLZKHRDMY-XKGSQUFQSA-N. The full InChI is InChI=1S/C13H27N3O/c1-6-9(2)12(14)13(17)16-7-10(3)11(8-16)15(4)5/h9-12H,6-8,14H2,1-5H3/t9-,10?,11?,12-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one?
(2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one has a molecular weight of 241.38 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one is sourced from PubChem (CID 81463691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).