(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one

C14H21N3O — CID 125146161

IUPAC(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
SMILESC[C@@H](CC(=O)N1CCC[C@H]1CN)c1ccncc1
InChIInChI=1S/C14H21N3O/c1-11(12-4-6-16-7-5-12)9-14(18)17-8-2-3-13(17)10-15/h4-7,11,13H,2-3,8-10,15H2,1H3/t11-,13-/m0/s1
InChIKeyFFQIDPSXCZDTTK-AAEUAGOBSA-N
MW247.34 g/mol
LogP1.52
Rot. Bonds4

About (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one

(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one (PubChem CID 125146161) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
PubChem CID125146161
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
SMILESC[C@@H](CC(=O)N1CCC[C@H]1CN)c1ccncc1
InChIInChI=1S/C14H21N3O/c1-11(12-4-6-16-7-5-12)9-14(18)17-8-2-3-13(17)10-15/h4-7,11,13H,2-3,8-10,15H2,1H3/t11-,13-/m0/s1
InChIKeyFFQIDPSXCZDTTK-AAEUAGOBSA-N
XLogP1.52
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 124592771
(2R)-1-[(3S)-3-pyridin-4-ylbutanoyl]pyrrolidine-2-carboxylic acid
CID 125149822
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one
CID 119632279
3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107218054
3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 104502338
(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one
CID 124688404
(3R)-3-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124700162
(3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124702264
(3S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 125146575
(3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 124587850
1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119466508
(3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 124570764

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one?
The IUPAC name of (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one (CID 125146161) is (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one.
What is the SMILES notation for (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one?
The canonical SMILES for (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one is C[C@@H](CC(=O)N1CCC[C@H]1CN)c1ccncc1.
What is the InChIKey of (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one?
The InChIKey is FFQIDPSXCZDTTK-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11(12-4-6-16-7-5-12)9-14(18)17-8-2-3-13(17)10-15/h4-7,11,13H,2-3,8-10,15H2,1H3/t11-,13-/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one?
(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one has a molecular weight of 247.34 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one is sourced from PubChem (CID 125146161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).