methyl (2R,5S)-2-ethyl-5-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

C19H26F3NO5 — CID 25229294

IUPACmethyl (2R,5S)-2-ethyl-5-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC[C@]1(C(=O)OC)CC[C@H](CCc2ccc(OC)cc2)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25NO3.C2HF3O2/c1-4-17(16(19)21-3)12-11-14(18-17)8-5-13-6-9-15(20-2)10-7-13;3-2(4,5)1(6)7/h6-7,9-10,14,18H,4-5,8,11-12H2,1-3H3;(H,6,7)/t14-,17+;/m0./s1
InChIKeyBQGRUMAKSMXPDJ-SQQLFYIASA-N
MW405.41 g/mol
LogP3.33
Rot. Bonds6

About methyl (2R,5S)-2-ethyl-5-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

methyl (2R,5S)-2-ethyl-5-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 25229294) has the molecular formula C19H26F3NO5 and a molecular weight of 405.41 g/mol. Its IUPAC name is methyl (2R,5S)-2-ethyl-5-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2R,5S)-2-ethyl-5-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID25229294
Molecular FormulaC19H26F3NO5
Molecular Weight405.41 g/mol
Exact Mass405.18
IUPAC Namemethyl (2R,5S)-2-ethyl-5-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC[C@]1(C(=O)OC)CC[C@H](CCc2ccc(OC)cc2)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25NO3.C2HF3O2/c1-4-17(16(19)21-3)12-11-14(18-17)8-5-13-6-9-15(20-2)10-7-13;3-2(4,5)1(6)7/h6-7,9-10,14,18H,4-5,8,11-12H2,1-3H3;(H,6,7)/t14-,17+;/m0./s1
InChIKeyBQGRUMAKSMXPDJ-SQQLFYIASA-N
XLogP3.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-2-ethyl-5-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2R,5S)-2-ethyl-5-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 25229294) is methyl (2R,5S)-2-ethyl-5-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2R,5S)-2-ethyl-5-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2R,5S)-2-ethyl-5-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is CC[C@]1(C(=O)OC)CC[C@H](CCc2ccc(OC)cc2)N1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2R,5S)-2-ethyl-5-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is BQGRUMAKSMXPDJ-SQQLFYIASA-N. The full InChI is InChI=1S/C17H25NO3.C2HF3O2/c1-4-17(16(19)21-3)12-11-14(18-17)8-5-13-6-9-15(20-2)10-7-13;3-2(4,5)1(6)7/h6-7,9-10,14,18H,4-5,8,11-12H2,1-3H3;(H,6,7)/t14-,17+;/m0./s1.
What are the key properties of methyl (2R,5S)-2-ethyl-5-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl (2R,5S)-2-ethyl-5-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 405.41 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-2-ethyl-5-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25229294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).