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

C16H20F3NO3 — CID 67373200

IUPACtert-butyl (2S,5R)-2-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)CC[C@@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H20F3NO3/c1-16(2,3)23-15(22)20-10(8-21)4-5-13(20)9-6-11(17)14(19)12(18)7-9/h6-7,10,13,21H,4-5,8H2,1-3H3/t10-,13+/m0/s1
InChIKeyZRJZNBOTPKGBAJ-GXFFZTMASA-N
MW331.33 g/mol
LogP3.54
Rot. Bonds2

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

tert-butyl (2S,5R)-2-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 67373200) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
PubChem CID67373200
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Nametert-butyl (2S,5R)-2-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)CC[C@@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H20F3NO3/c1-16(2,3)23-15(22)20-10(8-21)4-5-13(20)9-6-11(17)14(19)12(18)7-9/h6-7,10,13,21H,4-5,8H2,1-3H3/t10-,13+/m0/s1
InChIKeyZRJZNBOTPKGBAJ-GXFFZTMASA-N
XLogP3.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,5R)-2-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
CID 127037249
cis-tert-Butyl 2-benzyl-3-hydroxypyrrolidine-1-carboxylate
CID 11129586
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 (4S)-4-benzyl-5-hydroxy-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate
CID 134906776
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
(r)-2-(N-boc-N-methylamino)-2-phenylethanol
CID 10911980
(+)-(2S,3S,4S,5S)-(N-t-Butyloxycarbonyl)-2-benzyl-4,5-dimethyl-3-hydroxy-pyrrolidine
CID 15395694
tert-butyl (2S)-2-[(S)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
CID 59868396
(4S)-4-(3,4-difluorophenyl)-3-methyl-1,3-oxazolidin-2-one
CID 10198244

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate (CID 67373200) is tert-butyl (2S,5R)-2-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](CO)CC[C@@H]1c1cc(F)c(F)c(F)c1.
What is the InChIKey of tert-butyl (2S,5R)-2-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is ZRJZNBOTPKGBAJ-GXFFZTMASA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-16(2,3)23-15(22)20-10(8-21)4-5-13(20)9-6-11(17)14(19)12(18)7-9/h6-7,10,13,21H,4-5,8H2,1-3H3/t10-,13+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 331.33 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67373200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).