methyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate

C9H14F3NO4 — CID 10634877

IUPACmethyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate
SMILESCOC(=O)C[C@@H]1CCC[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c1-10-7(9)5-6-3-2-4-8-6;3-2(4,5)1(6)7/h6,8H,2-5H2,1H3;(H,6,7)/t6-;/m0./s1
InChIKeyIPCLONMOXURFSC-RGMNGODLSA-N
MW257.21 g/mol
LogP-1.43
Rot. Bonds2

About methyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate

methyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate (PubChem CID 10634877) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is methyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate
PubChem CID10634877
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Namemethyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate
SMILESCOC(=O)C[C@@H]1CCC[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c1-10-7(9)5-6-3-2-4-8-6;3-2(4,5)1(6)7/h6,8H,2-5H2,1H3;(H,6,7)/t6-;/m0./s1
InChIKeyIPCLONMOXURFSC-RGMNGODLSA-N
XLogP-1.43
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate?
The IUPAC name of methyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate (CID 10634877) is methyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate?
The canonical SMILES for methyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate is COC(=O)C[C@@H]1CCC[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate?
The InChIKey is IPCLONMOXURFSC-RGMNGODLSA-N. The full InChI is InChI=1S/C7H13NO2.C2HF3O2/c1-10-7(9)5-6-3-2-4-8-6;3-2(4,5)1(6)7/h6,8H,2-5H2,1H3;(H,6,7)/t6-;/m0./s1.
What are the key properties of methyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate?
methyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate has a molecular weight of 257.21 g/mol, XLogP of -1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 10634877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).