tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate

C18H26FNO3 — CID 145138590

IUPACtert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCCc1cc(F)ccc1C(O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26FNO3/c1-5-12-11-13(19)8-9-14(12)16(21)15-7-6-10-20(15)17(22)23-18(2,3)4/h8-9,11,15-16,21H,5-7,10H2,1-4H3
InChIKeyQXTYNDXSAGHJFG-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 145138590) has the molecular formula C18H26FNO3 and a molecular weight of 323.41 g/mol. Its IUPAC name is tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID145138590
Molecular FormulaC18H26FNO3
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Nametert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCCc1cc(F)ccc1C(O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26FNO3/c1-5-12-11-13(19)8-9-14(12)16(21)15-7-6-10-20(15)17(22)23-18(2,3)4/h8-9,11,15-16,21H,5-7,10H2,1-4H3
InChIKeyQXTYNDXSAGHJFG-UHFFFAOYSA-N
XLogP3.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 157344043
tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate
CID 140761526
tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 175344091
tert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate
CID 83987170
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene
CID 142310462
tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 76821897
tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 134282138
tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate
CID 145006153
tert-butyl 2-[2-(5-fluoro-2-propan-2-ylanilino)ethyl]pyrrolidine-1-carboxylate
CID 176701380
tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane
CID 143960854
tert-butyl (2S)-2-[(1S,2R)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 142698275
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (CID 145138590) is tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is CCc1cc(F)ccc1C(O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is QXTYNDXSAGHJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO3/c1-5-12-11-13(19)8-9-14(12)16(21)15-7-6-10-20(15)17(22)23-18(2,3)4/h8-9,11,15-16,21H,5-7,10H2,1-4H3.
What are the key properties of tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 145138590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).