ethyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid

C10H14F3NO4 — CID 131742202

IUPACethyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@@H]1CCC(C)=N1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13NO2.C2HF3O2/c1-3-11-8(10)7-5-4-6(2)9-7;3-2(4,5)1(6)7/h7H,3-5H2,1-2H3;(H,6,7)/t7-;/m0./s1
InChIKeyDAAQWXRVJLECQU-FJXQXJEOSA-N
MW269.22 g/mol
LogP1.81
Rot. Bonds2

About ethyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid

ethyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 131742202) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is ethyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID131742202
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Nameethyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@@H]1CCC(C)=N1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13NO2.C2HF3O2/c1-3-11-8(10)7-5-4-6(2)9-7;3-2(4,5)1(6)7/h7H,3-5H2,1-2H3;(H,6,7)/t7-;/m0./s1
InChIKeyDAAQWXRVJLECQU-FJXQXJEOSA-N
XLogP1.81
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid (CID 131742202) is ethyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)[C@@H]1CCC(C)=N1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is DAAQWXRVJLECQU-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H13NO2.C2HF3O2/c1-3-11-8(10)7-5-4-6(2)9-7;3-2(4,5)1(6)7/h7H,3-5H2,1-2H3;(H,6,7)/t7-;/m0./s1.
What are the key properties of ethyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid?
ethyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 269.22 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131742202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).