tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate

C17H22F3NO3 — CID 67373559

IUPACtert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
SMILESC[C@@H](O)[C@@H]1CCC(c2cc(F)c(F)c(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3NO3/c1-9(22)13-5-6-14(21(13)16(23)24-17(2,3)4)10-7-11(18)15(20)12(19)8-10/h7-9,13-14,22H,5-6H2,1-4H3/t9-,13+,14?/m1/s1
InChIKeyHOFRYHHHTIKWDA-YBOKSBOGSA-N
MW345.36 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 67373559) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
PubChem CID67373559
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nametert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
SMILESC[C@@H](O)[C@@H]1CCC(c2cc(F)c(F)c(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3NO3/c1-9(22)13-5-6-14(21(13)16(23)24-17(2,3)4)10-7-11(18)15(20)12(19)8-10/h7-9,13-14,22H,5-6H2,1-4H3/t9-,13+,14?/m1/s1
InChIKeyHOFRYHHHTIKWDA-YBOKSBOGSA-N
XLogP3.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate (CID 67373559) is tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate is C[C@@H](O)[C@@H]1CCC(c2cc(F)c(F)c(F)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is HOFRYHHHTIKWDA-YBOKSBOGSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-9(22)13-5-6-14(21(13)16(23)24-17(2,3)4)10-7-11(18)15(20)12(19)8-10/h7-9,13-14,22H,5-6H2,1-4H3/t9-,13+,14?/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67373559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).