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

C15H16F3NO4 — CID 20737815

IUPACbenzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC1=N[C@H](C(=O)OCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15NO2.C2HF3O2/c1-10-7-8-12(14-10)13(15)16-9-11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-6,12H,7-9H2,1H3;(H,6,7)/t12-;/m0./s1
InChIKeyHGKWRHBOPSPTHV-YDALLXLXSA-N
MW331.29 g/mol
LogP2.99
Rot. Bonds3

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

benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 20737815) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID20737815
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Namebenzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC1=N[C@H](C(=O)OCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15NO2.C2HF3O2/c1-10-7-8-12(14-10)13(15)16-9-11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-6,12H,7-9H2,1H3;(H,6,7)/t12-;/m0./s1
InChIKeyHGKWRHBOPSPTHV-YDALLXLXSA-N
XLogP2.99
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid (CID 20737815) is benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid is CC1=N[C@H](C(=O)OCc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is HGKWRHBOPSPTHV-YDALLXLXSA-N. The full InChI is InChI=1S/C13H15NO2.C2HF3O2/c1-10-7-8-12(14-10)13(15)16-9-11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-6,12H,7-9H2,1H3;(H,6,7)/t12-;/m0./s1.
What are the key properties of benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid?
benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 331.29 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20737815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).