tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate

C16H19F4NO3 — CID 146223634

IUPACtert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2c(F)c(F)cc(F)c2F)C[C@@H]1CO
InChIInChI=1S/C16H19F4NO3/c1-16(2,3)24-15(23)21-6-8(4-9(21)7-22)12-13(19)10(17)5-11(18)14(12)20/h5,8-9,22H,4,6-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyNBLJVULNYKMDKE-DTWKUNHWSA-N
MW349.32 g/mol
LogP3.33
Rot. Bonds2

About tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 146223634) has the molecular formula C16H19F4NO3 and a molecular weight of 349.32 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
PubChem CID146223634
Molecular FormulaC16H19F4NO3
Molecular Weight349.32 g/mol
Exact Mass349.13
IUPAC Nametert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2c(F)c(F)cc(F)c2F)C[C@@H]1CO
InChIInChI=1S/C16H19F4NO3/c1-16(2,3)24-15(23)21-6-8(4-9(21)7-22)12-13(19)10(17)5-11(18)14(12)20/h5,8-9,22H,4,6-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyNBLJVULNYKMDKE-DTWKUNHWSA-N
XLogP3.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139293916
tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 177390217
tert-butyl (4R)-2-(2-diazoacetyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
CID 150548708
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 175438699
tert-butyl 2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 52911109
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 53484855
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11425669
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11129340
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 134367848

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate (CID 146223634) is tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](c2c(F)c(F)cc(F)c2F)C[C@@H]1CO.
What is the InChIKey of tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is NBLJVULNYKMDKE-DTWKUNHWSA-N. The full InChI is InChI=1S/C16H19F4NO3/c1-16(2,3)24-15(23)21-6-8(4-9(21)7-22)12-13(19)10(17)5-11(18)14(12)20/h5,8-9,22H,4,6-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 349.32 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 146223634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).