N-[4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid

C14H21FN2O5 — CID 14896483

IUPACN-[4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid
SMILESCC(=O)N(C)CC#CCN1CCC[C@@H]1CF.O=C(O)C(=O)O
InChIInChI=1S/C12H19FN2O.C2H2O4/c1-11(16)14(2)7-3-4-8-15-9-5-6-12(15)10-13;3-1(4)2(5)6/h12H,5-10H2,1-2H3;(H,3,4)(H,5,6)/t12-;/m1./s1
InChIKeyBMTRNMXHQYMYQO-UTONKHPSSA-N
MW316.33 g/mol
LogP0.06
Rot. Bonds3

About N-[4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid

N-[4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid (PubChem CID 14896483) has the molecular formula C14H21FN2O5 and a molecular weight of 316.33 g/mol. Its IUPAC name is N-[4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid.

Molecular Properties

Compound NameN-[4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid
PubChem CID14896483
Molecular FormulaC14H21FN2O5
Molecular Weight316.33 g/mol
Exact Mass316.14
IUPAC NameN-[4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid
SMILESCC(=O)N(C)CC#CCN1CCC[C@@H]1CF.O=C(O)C(=O)O
InChIInChI=1S/C12H19FN2O.C2H2O4/c1-11(16)14(2)7-3-4-8-15-9-5-6-12(15)10-13;3-1(4)2(5)6/h12H,5-10H2,1-2H3;(H,3,4)(H,5,6)/t12-;/m1./s1
InChIKeyBMTRNMXHQYMYQO-UTONKHPSSA-N
XLogP0.06
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.06
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-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid?
The IUPAC name of N-[4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid (CID 14896483) is N-[4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid.
What is the SMILES notation for N-[4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid?
The canonical SMILES for N-[4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid is CC(=O)N(C)CC#CCN1CCC[C@@H]1CF.O=C(O)C(=O)O.
What is the InChIKey of N-[4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid?
The InChIKey is BMTRNMXHQYMYQO-UTONKHPSSA-N. The full InChI is InChI=1S/C12H19FN2O.C2H2O4/c1-11(16)14(2)7-3-4-8-15-9-5-6-12(15)10-13;3-1(4)2(5)6/h12H,5-10H2,1-2H3;(H,3,4)(H,5,6)/t12-;/m1./s1.
What are the key properties of N-[4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid?
N-[4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid has a molecular weight of 316.33 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid is sourced from PubChem (CID 14896483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).