2-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide;bis(2,2,2-trifluoroacetic acid)

C15H21F6N3O5 — CID 19733828

IUPAC2-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CC#CCN1CCCC1)C(=O)CN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19N3O.2C2HF3O2/c1-13(11(15)10-12)6-2-3-7-14-8-4-5-9-14;2*3-2(4,5)1(6)7/h4-10,12H2,1H3;2*(H,6,7)
InChIKeyPTVBXVKAJTVXID-UHFFFAOYSA-N
MW437.34 g/mol
LogP0.77
Rot. Bonds3

About 2-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide;bis(2,2,2-trifluoroacetic acid)

2-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 19733828) has the molecular formula C15H21F6N3O5 and a molecular weight of 437.34 g/mol. Its IUPAC name is 2-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID19733828
Molecular FormulaC15H21F6N3O5
Molecular Weight437.34 g/mol
Exact Mass437.14
IUPAC Name2-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CC#CCN1CCCC1)C(=O)CN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19N3O.2C2HF3O2/c1-13(11(15)10-12)6-2-3-7-14-8-4-5-9-14;2*3-2(4,5)1(6)7/h4-10,12H2,1H3;2*(H,6,7)
InChIKeyPTVBXVKAJTVXID-UHFFFAOYSA-N
XLogP0.77
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)propanamide;bis(2,2,2-trifluoroacetic acid)
CID 49859972
4-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide;bis(2,2,2-trifluoroacetic acid)
CID 49859973
4-[(2-aminoacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide;bis(2,2,2-trifluoroacetic acid)
CID 49859976
2-Amino-1-(pyrrolidin-1-yl)ethanone 2,2,2-trifluoroacetate
CID 66995238
(R)-2-amino-1-((S)-3-fluoro-pyrrolidin-1-yl)-propan-1-one trifluoroacetate
CID 71280348
acetate 2,2,2-trifluoro-N-[(R)-1-(2,2,2-trifluoro-acetyl)-pyrrolidin-3-yl]-acetamide
CID 86645612
acetic acid;2,2,2-trifluoro-N-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide
CID 87439182
Acetic acid;2-amino-1-pyrrolidin-1-ylethanone
CID 143961420

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide;bis(2,2,2-trifluoroacetic acid) (CID 19733828) is 2-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide;bis(2,2,2-trifluoroacetic acid) is CN(CC#CCN1CCCC1)C(=O)CN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PTVBXVKAJTVXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O.2C2HF3O2/c1-13(11(15)10-12)6-2-3-7-14-8-4-5-9-14;2*3-2(4,5)1(6)7/h4-10,12H2,1H3;2*(H,6,7).
What are the key properties of 2-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide;bis(2,2,2-trifluoroacetic acid)?
2-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 437.34 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 19733828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).