tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate

C18H26FNO4 — CID 155373878

IUPACtert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(OCCF)cc2)C1
InChIInChI=1S/C18H26FNO4/c1-18(2,3)24-17(21)20-10-8-14(12-20)13-23-16-6-4-15(5-7-16)22-11-9-19/h4-7,14H,8-13H2,1-3H3
InChIKeyNXUJKAKFRODDOU-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.67
Rot. Bonds6

About tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 155373878) has the molecular formula C18H26FNO4 and a molecular weight of 339.41 g/mol. Its IUPAC name is tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID155373878
Molecular FormulaC18H26FNO4
Molecular Weight339.41 g/mol
Exact Mass339.18
IUPAC Nametert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(OCCF)cc2)C1
InChIInChI=1S/C18H26FNO4/c1-18(2,3)24-17(21)20-10-8-14(12-20)13-23-16-6-4-15(5-7-16)22-11-9-19/h4-7,14H,8-13H2,1-3H3
InChIKeyNXUJKAKFRODDOU-UHFFFAOYSA-N
XLogP3.67
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[[4-(hydroxymethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 155887414
tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 166174101
tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate
CID 155887415
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
CID 157158385
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate (CID 155373878) is tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc(OCCF)cc2)C1.
What is the InChIKey of tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is NXUJKAKFRODDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO4/c1-18(2,3)24-17(21)20-10-8-14(12-20)13-23-16-6-4-15(5-7-16)22-11-9-19/h4-7,14H,8-13H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155373878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).