1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one;formic acid

C16H28N4O5 — CID 171688348

IUPAC1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one;formic acid
SMILESCC(C)c1nnc(CCC(=O)N2CCC(O)(CN(C)C)C2)o1.O=CO
InChIInChI=1S/C15H26N4O3.CH2O2/c1-11(2)14-17-16-12(22-14)5-6-13(20)19-8-7-15(21,10-19)9-18(3)4;2-1-3/h11,21H,5-10H2,1-4H3;1H,(H,2,3)
InChIKeyGEYJAYMQWZOJCK-UHFFFAOYSA-N
MW356.42 g/mol
LogP0.35
Rot. Bonds6

About 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one;formic acid

1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one;formic acid (PubChem CID 171688348) has the molecular formula C16H28N4O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one;formic acid.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one;formic acid
PubChem CID171688348
Molecular FormulaC16H28N4O5
Molecular Weight356.42 g/mol
Exact Mass356.21
IUPAC Name1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one;formic acid
SMILESCC(C)c1nnc(CCC(=O)N2CCC(O)(CN(C)C)C2)o1.O=CO
InChIInChI=1S/C15H26N4O3.CH2O2/c1-11(2)14-17-16-12(22-14)5-6-13(20)19-8-7-15(21,10-19)9-18(3)4;2-1-3/h11,21H,5-10H2,1-4H3;1H,(H,2,3)
InChIKeyGEYJAYMQWZOJCK-UHFFFAOYSA-N
XLogP0.35
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one;formic acid?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one;formic acid (CID 171688348) is 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one;formic acid.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one;formic acid?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one;formic acid is CC(C)c1nnc(CCC(=O)N2CCC(O)(CN(C)C)C2)o1.O=CO.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one;formic acid?
The InChIKey is GEYJAYMQWZOJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3.CH2O2/c1-11(2)14-17-16-12(22-14)5-6-13(20)19-8-7-15(21,10-19)9-18(3)4;2-1-3/h11,21H,5-10H2,1-4H3;1H,(H,2,3).
What are the key properties of 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one;formic acid?
1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one;formic acid has a molecular weight of 356.42 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one;formic acid is sourced from PubChem (CID 171688348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).