[(2S,3S)-3-(4-acetamidophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium

C18H26FN4O3+ — CID 23647704

IUPAC[(2S,3S)-3-(4-acetamidophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESCC(=O)Nc1ccc([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1
InChIInChI=1S/C18H25FN4O3/c1-11(24)21-14-6-4-12(5-7-14)15(17(25)22(2)3)16(20)18(26)23-9-8-13(19)10-23/h4-7,13,15-16H,8-10,20H2,1-3H3,(H,21,24)/p+1/t13-,15-,16-/m0/s1
InChIKeyWVCZEJOFMDZLCX-BPUTZDHNSA-O
MW365.43 g/mol
LogP-0.00
Rot. Bonds5

About [(2S,3S)-3-(4-acetamidophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium

[(2S,3S)-3-(4-acetamidophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 23647704) has the molecular formula C18H26FN4O3+ and a molecular weight of 365.43 g/mol. Its IUPAC name is [(2S,3S)-3-(4-acetamidophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-(4-acetamidophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
PubChem CID23647704
Molecular FormulaC18H26FN4O3+
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name[(2S,3S)-3-(4-acetamidophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESCC(=O)Nc1ccc([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1
InChIInChI=1S/C18H25FN4O3/c1-11(24)21-14-6-4-12(5-7-14)15(17(25)22(2)3)16(20)18(26)23-9-8-13(19)10-23/h4-7,13,15-16H,8-10,20H2,1-3H3,(H,21,24)/p+1/t13-,15-,16-/m0/s1
InChIKeyWVCZEJOFMDZLCX-BPUTZDHNSA-O
XLogP-0.00
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(4-acetamidophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-(4-acetamidophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (CID 23647704) is [(2S,3S)-3-(4-acetamidophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-(4-acetamidophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-(4-acetamidophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is CC(=O)Nc1ccc([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1.
What is the InChIKey of [(2S,3S)-3-(4-acetamidophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is WVCZEJOFMDZLCX-BPUTZDHNSA-O. The full InChI is InChI=1S/C18H25FN4O3/c1-11(24)21-14-6-4-12(5-7-14)15(17(25)22(2)3)16(20)18(26)23-9-8-13(19)10-23/h4-7,13,15-16H,8-10,20H2,1-3H3,(H,21,24)/p+1/t13-,15-,16-/m0/s1.
What are the key properties of [(2S,3S)-3-(4-acetamidophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-3-(4-acetamidophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 365.43 g/mol, XLogP of -0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(4-acetamidophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 23647704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).