[(2S,3S)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]azanium

C20H26N3O2+ — CID 91895746

IUPAC[(2S,3S)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H]([NH3+])C(=O)N1CCCC1
InChIInChI=1S/C20H25N3O2/c1-14(19(21)20(25)23-11-3-4-12-23)15-5-7-16(8-6-15)17-9-10-18(24)22(2)13-17/h5-10,13-14,19H,3-4,11-12,21H2,1-2H3/p+1/t14-,19-/m0/s1
InChIKeyBYTRWMBFYPVJKY-LIRRHRJNSA-O
MW340.45 g/mol
LogP1.39
Rot. Bonds4

About [(2S,3S)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]azanium

[(2S,3S)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]azanium (PubChem CID 91895746) has the molecular formula C20H26N3O2+ and a molecular weight of 340.45 g/mol. Its IUPAC name is [(2S,3S)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]azanium
PubChem CID91895746
Molecular FormulaC20H26N3O2+
Molecular Weight340.45 g/mol
Exact Mass340.20
IUPAC Name[(2S,3S)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H]([NH3+])C(=O)N1CCCC1
InChIInChI=1S/C20H25N3O2/c1-14(19(21)20(25)23-11-3-4-12-23)15-5-7-16(8-6-15)17-9-10-18(24)22(2)13-17/h5-10,13-14,19H,3-4,11-12,21H2,1-2H3/p+1/t14-,19-/m0/s1
InChIKeyBYTRWMBFYPVJKY-LIRRHRJNSA-O
XLogP1.39
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]azanium (CID 91895746) is [(2S,3S)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]azanium is C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H]([NH3+])C(=O)N1CCCC1.
What is the InChIKey of [(2S,3S)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]azanium?
The InChIKey is BYTRWMBFYPVJKY-LIRRHRJNSA-O. The full InChI is InChI=1S/C20H25N3O2/c1-14(19(21)20(25)23-11-3-4-12-23)15-5-7-16(8-6-15)17-9-10-18(24)22(2)13-17/h5-10,13-14,19H,3-4,11-12,21H2,1-2H3/p+1/t14-,19-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]azanium?
[(2S,3S)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]azanium has a molecular weight of 340.45 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]azanium is sourced from PubChem (CID 91895746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).