[(2S)-4-methylidenepyrrolidin-2-yl]methyl acetate;2,2,2-trifluoroacetic acid

C10H14F3NO4 — CID 118994792

IUPAC[(2S)-4-methylidenepyrrolidin-2-yl]methyl acetate;2,2,2-trifluoroacetic acid
SMILESC=C1CN[C@H](COC(C)=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13NO2.C2HF3O2/c1-6-3-8(9-4-6)5-11-7(2)10;3-2(4,5)1(6)7/h8-9H,1,3-5H2,2H3;(H,6,7)/t8-;/m0./s1
InChIKeyZAAJLOTZAXXDQU-QRPNPIFTSA-N
MW269.22 g/mol
LogP1.10
Rot. Bonds2

About [(2S)-4-methylidenepyrrolidin-2-yl]methyl acetate;2,2,2-trifluoroacetic acid

[(2S)-4-methylidenepyrrolidin-2-yl]methyl acetate;2,2,2-trifluoroacetic acid (PubChem CID 118994792) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is [(2S)-4-methylidenepyrrolidin-2-yl]methyl acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S)-4-methylidenepyrrolidin-2-yl]methyl acetate;2,2,2-trifluoroacetic acid
PubChem CID118994792
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name[(2S)-4-methylidenepyrrolidin-2-yl]methyl acetate;2,2,2-trifluoroacetic acid
SMILESC=C1CN[C@H](COC(C)=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13NO2.C2HF3O2/c1-6-3-8(9-4-6)5-11-7(2)10;3-2(4,5)1(6)7/h8-9H,1,3-5H2,2H3;(H,6,7)/t8-;/m0./s1
InChIKeyZAAJLOTZAXXDQU-QRPNPIFTSA-N
XLogP1.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methylidenepyrrolidin-2-yl]methyl acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S)-4-methylidenepyrrolidin-2-yl]methyl acetate;2,2,2-trifluoroacetic acid (CID 118994792) is [(2S)-4-methylidenepyrrolidin-2-yl]methyl acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S)-4-methylidenepyrrolidin-2-yl]methyl acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S)-4-methylidenepyrrolidin-2-yl]methyl acetate;2,2,2-trifluoroacetic acid is C=C1CN[C@H](COC(C)=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S)-4-methylidenepyrrolidin-2-yl]methyl acetate;2,2,2-trifluoroacetic acid?
The InChIKey is ZAAJLOTZAXXDQU-QRPNPIFTSA-N. The full InChI is InChI=1S/C8H13NO2.C2HF3O2/c1-6-3-8(9-4-6)5-11-7(2)10;3-2(4,5)1(6)7/h8-9H,1,3-5H2,2H3;(H,6,7)/t8-;/m0./s1.
What are the key properties of [(2S)-4-methylidenepyrrolidin-2-yl]methyl acetate;2,2,2-trifluoroacetic acid?
[(2S)-4-methylidenepyrrolidin-2-yl]methyl acetate;2,2,2-trifluoroacetic acid has a molecular weight of 269.22 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methylidenepyrrolidin-2-yl]methyl acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118994792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).