(2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one

C21H26FN3O — CID 140522783

IUPAC(2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESN[C@H](CCc1ccccc1F)C(=O)N1CCC[C@H]1CNc1ccccc1
InChIInChI=1S/C21H26FN3O/c22-19-11-5-4-7-16(19)12-13-20(23)21(26)25-14-6-10-18(25)15-24-17-8-2-1-3-9-17/h1-5,7-9,11,18,20,24H,6,10,12-15,23H2/t18-,20+/m0/s1
InChIKeyFIYSAOJKTFCJNC-AZUAARDMSA-N
MW355.46 g/mol
LogP3.19
Rot. Bonds7

About (2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one

(2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one (PubChem CID 140522783) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is (2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
PubChem CID140522783
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name(2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESN[C@H](CCc1ccccc1F)C(=O)N1CCC[C@H]1CNc1ccccc1
InChIInChI=1S/C21H26FN3O/c22-19-11-5-4-7-16(19)12-13-20(23)21(26)25-14-6-10-18(25)15-24-17-8-2-1-3-9-17/h1-5,7-9,11,18,20,24H,6,10,12-15,23H2/t18-,20+/m0/s1
InChIKeyFIYSAOJKTFCJNC-AZUAARDMSA-N
XLogP3.19
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The IUPAC name of (2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one (CID 140522783) is (2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one is N[C@H](CCc1ccccc1F)C(=O)N1CCC[C@H]1CNc1ccccc1.
What is the InChIKey of (2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The InChIKey is FIYSAOJKTFCJNC-AZUAARDMSA-N. The full InChI is InChI=1S/C21H26FN3O/c22-19-11-5-4-7-16(19)12-13-20(23)21(26)25-14-6-10-18(25)15-24-17-8-2-1-3-9-17/h1-5,7-9,11,18,20,24H,6,10,12-15,23H2/t18-,20+/m0/s1.
What are the key properties of (2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
(2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one has a molecular weight of 355.46 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one is sourced from PubChem (CID 140522783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).