(3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one

C13H19N3O — CID 125146575

IUPAC(3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
SMILESC[C@@H](CC(=O)N1CC[C@@H](N)C1)c1ccncc1
InChIInChI=1S/C13H19N3O/c1-10(11-2-5-15-6-3-11)8-13(17)16-7-4-12(14)9-16/h2-3,5-6,10,12H,4,7-9,14H2,1H3/t10-,12+/m0/s1
InChIKeyLVUUIDJLQMZZJW-CMPLNLGQSA-N
MW233.31 g/mol
LogP1.13
Rot. Bonds3

About (3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one

(3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one (PubChem CID 125146575) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
PubChem CID125146575
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
SMILESC[C@@H](CC(=O)N1CC[C@@H](N)C1)c1ccncc1
InChIInChI=1S/C13H19N3O/c1-10(11-2-5-15-6-3-11)8-13(17)16-7-4-12(14)9-16/h2-3,5-6,10,12H,4,7-9,14H2,1H3/t10-,12+/m0/s1
InChIKeyLVUUIDJLQMZZJW-CMPLNLGQSA-N
XLogP1.13
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminopiperidin-1-yl)-3-(4-propan-2-ylphenyl)butan-1-one
CID 119378198
(3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 124587850
1-(4-aminopiperidin-1-yl)-3-phenylbutan-1-one
CID 72638559
1-(3-methylpiperazin-1-yl)-3-pyridin-4-ylbutan-1-one
CID 122147864
1-(3-aminopiperidin-1-yl)-3-(4-methoxyphenyl)butan-1-one
CID 119380064
1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 119934303
(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 125146161
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
(2R)-1-[(3S)-3-pyridin-4-ylbutanoyl]pyrrolidine-2-carboxylic acid
CID 125149822
1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 104502591
3-(4-aminophenyl)-1-(4-ethylpiperidin-1-yl)butan-1-one
CID 104502322
(3R)-1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 124592771

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one?
The IUPAC name of (3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one (CID 125146575) is (3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one.
What is the SMILES notation for (3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one?
The canonical SMILES for (3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one is C[C@@H](CC(=O)N1CC[C@@H](N)C1)c1ccncc1.
What is the InChIKey of (3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one?
The InChIKey is LVUUIDJLQMZZJW-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10(11-2-5-15-6-3-11)8-13(17)16-7-4-12(14)9-16/h2-3,5-6,10,12H,4,7-9,14H2,1H3/t10-,12+/m0/s1.
What are the key properties of (3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one?
(3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one has a molecular weight of 233.31 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one is sourced from PubChem (CID 125146575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).