(2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one

C12H23FN4O — CID 67561289

IUPAC(2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one
SMILESN[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)CC1CCNCC1
InChIInChI=1S/C12H23FN4O/c13-9-6-11(15)17(7-9)12(18)10(14)5-8-1-3-16-4-2-8/h8-11,16H,1-7,14-15H2/t9-,10-,11-/m0/s1
InChIKeyAKPDKZUMZJKTGW-DCAQKATOSA-N
MW258.34 g/mol
LogP-0.44
Rot. Bonds3

About (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one

(2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one (PubChem CID 67561289) has the molecular formula C12H23FN4O and a molecular weight of 258.34 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one
PubChem CID67561289
Molecular FormulaC12H23FN4O
Molecular Weight258.34 g/mol
Exact Mass258.19
IUPAC Name(2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one
SMILESN[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)CC1CCNCC1
InChIInChI=1S/C12H23FN4O/c13-9-6-11(15)17(7-9)12(18)10(14)5-8-1-3-16-4-2-8/h8-11,16H,1-7,14-15H2/t9-,10-,11-/m0/s1
InChIKeyAKPDKZUMZJKTGW-DCAQKATOSA-N
XLogP-0.44
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propan-1-one
CID 71153686
(2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one
CID 163493251
(2S)-2-amino-3-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 86331139
2-amino-3-piperidin-4-ylpropanal
CID 22642524
[(2R)-1-[(2S)-2-amino-3-cyclopropylpropanoyl]pyrrolidin-2-yl]boronic acid
CID 24804309
(2S)-2-amino-6-piperidin-4-ylhexanoic acid
CID 54155905
(2S)-2-amino-3-cyclopropyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]propan-1-one
CID 112735279
2-amino-3-cyclopropylpropanoic acid
CID 519178
acetic acid;piperidin-4-amine
CID 172796704
2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid
CID 83819373
methyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride
CID 175399297
(2S)-2-(methylamino)-3-piperidin-4-ylpropanoic acid
CID 169025052

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one (CID 67561289) is (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one is N[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)CC1CCNCC1.
What is the InChIKey of (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one?
The InChIKey is AKPDKZUMZJKTGW-DCAQKATOSA-N. The full InChI is InChI=1S/C12H23FN4O/c13-9-6-11(15)17(7-9)12(18)10(14)5-8-1-3-16-4-2-8/h8-11,16H,1-7,14-15H2/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one?
(2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one has a molecular weight of 258.34 g/mol, XLogP of -0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one is sourced from PubChem (CID 67561289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).