N-[4-(3-fluoropyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid

C13H19FN2O5 — CID 14896492

IUPACN-[4-(3-fluoropyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid
SMILESCC(=O)N(C)CC#CCN1CCC(F)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H17FN2O.C2H2O4/c1-10(15)13(2)6-3-4-7-14-8-5-11(12)9-14;3-1(4)2(5)6/h11H,5-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVJWPSUPQBWXQBS-UHFFFAOYSA-N
MW302.30 g/mol
LogP-0.33
Rot. Bonds2

About N-[4-(3-fluoropyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid

N-[4-(3-fluoropyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid (PubChem CID 14896492) has the molecular formula C13H19FN2O5 and a molecular weight of 302.30 g/mol. Its IUPAC name is N-[4-(3-fluoropyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid.

Molecular Properties

Compound NameN-[4-(3-fluoropyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid
PubChem CID14896492
Molecular FormulaC13H19FN2O5
Molecular Weight302.30 g/mol
Exact Mass302.13
IUPAC NameN-[4-(3-fluoropyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid
SMILESCC(=O)N(C)CC#CCN1CCC(F)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H17FN2O.C2H2O4/c1-10(15)13(2)6-3-4-7-14-8-5-11(12)9-14;3-1(4)2(5)6/h11H,5-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVJWPSUPQBWXQBS-UHFFFAOYSA-N
XLogP-0.33
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluoropyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid?
The IUPAC name of N-[4-(3-fluoropyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid (CID 14896492) is N-[4-(3-fluoropyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid.
What is the SMILES notation for N-[4-(3-fluoropyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid?
The canonical SMILES for N-[4-(3-fluoropyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid is CC(=O)N(C)CC#CCN1CCC(F)C1.O=C(O)C(=O)O.
What is the InChIKey of N-[4-(3-fluoropyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid?
The InChIKey is VJWPSUPQBWXQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O.C2H2O4/c1-10(15)13(2)6-3-4-7-14-8-5-11(12)9-14;3-1(4)2(5)6/h11H,5-9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[4-(3-fluoropyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid?
N-[4-(3-fluoropyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid has a molecular weight of 302.30 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluoropyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid is sourced from PubChem (CID 14896492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).