2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate

C17H21F3N2O5 — CID 99804583

IUPAC2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(O)c([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)OCC(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O5/c1-10(12-8-11(26-2)5-6-14(12)23)21-15(24)13-4-3-7-22(13)16(25)27-9-17(18,19)20/h5-6,8,10,13,23H,3-4,7,9H2,1-2H3,(H,21,24)/t10-,13-/m0/s1
InChIKeyLMJAHGGUYXWLPI-GWCFXTLKSA-N
MW390.36 g/mol
LogP2.74
Rot. Bonds5

About 2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate

2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 99804583) has the molecular formula C17H21F3N2O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID99804583
Molecular FormulaC17H21F3N2O5
Molecular Weight390.36 g/mol
Exact Mass390.14
IUPAC Name2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(O)c([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)OCC(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O5/c1-10(12-8-11(26-2)5-6-14(12)23)21-15(24)13-4-3-7-22(13)16(25)27-9-17(18,19)20/h5-6,8,10,13,23H,3-4,7,9H2,1-2H3,(H,21,24)/t10-,13-/m0/s1
InChIKeyLMJAHGGUYXWLPI-GWCFXTLKSA-N
XLogP2.74
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 99804583) is 2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate is COc1ccc(O)c([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)OCC(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is LMJAHGGUYXWLPI-GWCFXTLKSA-N. The full InChI is InChI=1S/C17H21F3N2O5/c1-10(12-8-11(26-2)5-6-14(12)23)21-15(24)13-4-3-7-22(13)16(25)27-9-17(18,19)20/h5-6,8,10,13,23H,3-4,7,9H2,1-2H3,(H,21,24)/t10-,13-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 390.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 99804583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).