pyrrolidin-1-yl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid

C11H17F3N2O3 — CID 69431983

IUPACpyrrolidin-1-yl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1CCCN1)N1CCCC1
InChIInChI=1S/C9H16N2O.C2HF3O2/c12-9(8-4-3-5-10-8)11-6-1-2-7-11;3-2(4,5)1(6)7/h8,10H,1-7H2;(H,6,7)/t8-;/m0./s1
InChIKeyZNDHSQHXBDJNIX-QRPNPIFTSA-N
MW282.26 g/mol
LogP0.99
Rot. Bonds1

About pyrrolidin-1-yl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid

pyrrolidin-1-yl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 69431983) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is pyrrolidin-1-yl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrrolidin-1-yl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID69431983
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Namepyrrolidin-1-yl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1CCCN1)N1CCCC1
InChIInChI=1S/C9H16N2O.C2HF3O2/c12-9(8-4-3-5-10-8)11-6-1-2-7-11;3-2(4,5)1(6)7/h8,10H,1-7H2;(H,6,7)/t8-;/m0./s1
InChIKeyZNDHSQHXBDJNIX-QRPNPIFTSA-N
XLogP0.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrrolidin-1-yl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 69431983) is pyrrolidin-1-yl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrrolidin-1-yl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrrolidin-1-yl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@@H]1CCCN1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZNDHSQHXBDJNIX-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H16N2O.C2HF3O2/c12-9(8-4-3-5-10-8)11-6-1-2-7-11;3-2(4,5)1(6)7/h8,10H,1-7H2;(H,6,7)/t8-;/m0./s1.
What are the key properties of pyrrolidin-1-yl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid?
pyrrolidin-1-yl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 282.26 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69431983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).