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

C17H22F3NO3 — CID 67373554

IUPACtert-butyl 2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
SMILESC[C@@H](O)C1CCC(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-BZFQTPOWSA-N
MW345.36 g/mol
LogP3.93
Rot. Bonds2

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

tert-butyl 2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 67373554) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is tert-butyl 2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
PubChem CID67373554
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nametert-butyl 2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
SMILESC[C@@H](O)C1CCC(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-BZFQTPOWSA-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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Related Compounds

(2S,3S)-1-t-Butyloxycarbonyl-3-hydroxy-2-phenylpiperidine
CID 10901890
cis-tert-Butyl 2-benzyl-3-hydroxypyrrolidine-1-carboxylate
CID 11129586
tert-Butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 11140388
tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-nonylpyrrolidine-1-carboxylate
CID 375617
methyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 11310975
Rac-(2R,4R,5R)-tert-butyl 4-fluoro-5-hydroxy-2-(p-tolyl)piperidine-1-carboxylate
CID 132919078
tert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 155930177
methyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate
CID 11139088
tert-butyl (2S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 11300376
(r)-2-(N-boc-N-methylamino)-2-phenylethanol
CID 10911980
tert-Butyl (2R,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 11701834
(+)-(2S,3S,4S,5S)-(N-t-Butyloxycarbonyl)-2-benzyl-4,5-dimethyl-3-hydroxy-pyrrolidine
CID 15395694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate (CID 67373554) is tert-butyl 2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate is C[C@@H](O)C1CCC(c2cc(F)c(F)c(F)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is HOFRYHHHTIKWDA-BZFQTPOWSA-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 2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl 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 2-[(1R)-1-hydroxyethyl]-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67373554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).