(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide

C22H26FN3O2 — CID 10178009

IUPAC(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C22H26FN3O2/c23-19-10-5-4-9-17(19)13-18(24)14-21(27)26-12-6-11-20(26)22(28)25-15-16-7-2-1-3-8-16/h1-5,7-10,18,20H,6,11-15,24H2,(H,25,28)/t18-,20+/m1/s1
InChIKeyCGKHIDJCCSTBNU-QUCCMNQESA-N
MW383.47 g/mol
LogP2.39
Rot. Bonds7

About (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide

(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide (PubChem CID 10178009) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
PubChem CID10178009
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C22H26FN3O2/c23-19-10-5-4-9-17(19)13-18(24)14-21(27)26-12-6-11-20(26)22(28)25-15-16-7-2-1-3-8-16/h1-5,7-10,18,20H,6,11-15,24H2,(H,25,28)/t18-,20+/m1/s1
InChIKeyCGKHIDJCCSTBNU-QUCCMNQESA-N
XLogP2.39
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide (CID 10178009) is (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide is N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)Cc1ccccc1F.
What is the InChIKey of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide?
The InChIKey is CGKHIDJCCSTBNU-QUCCMNQESA-N. The full InChI is InChI=1S/C22H26FN3O2/c23-19-10-5-4-9-17(19)13-18(24)14-21(27)26-12-6-11-20(26)22(28)25-15-16-7-2-1-3-8-16/h1-5,7-10,18,20H,6,11-15,24H2,(H,25,28)/t18-,20+/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide?
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10178009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).