tert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate

C23H28ClNO4 — CID 68999684

IUPACtert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCCC1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H28ClNO4/c1-23(2,3)29-22(26)15-25-14-4-5-18(25)16-27-19-10-12-21(13-11-19)28-20-8-6-17(24)7-9-20/h6-13,18H,4-5,14-16H2,1-3H3
InChIKeyQIHOIFJJUISXKB-UHFFFAOYSA-N
MW417.93 g/mol
LogP5.32
Rot. Bonds7

About tert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate

tert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate (PubChem CID 68999684) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is tert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate
PubChem CID68999684
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Nametert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCCC1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H28ClNO4/c1-23(2,3)29-22(26)15-25-14-4-5-18(25)16-27-19-10-12-21(13-11-19)28-20-8-6-17(24)7-9-20/h6-13,18H,4-5,14-16H2,1-3H3
InChIKeyQIHOIFJJUISXKB-UHFFFAOYSA-N
XLogP5.32
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.93
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate
CID 68999256
3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid
CID 68998465
methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate
CID 69048046
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 68999157
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 44818987
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
tert-butyl 2-(2-ethylpyrrolidin-1-yl)acetate
CID 67953868
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate (CID 68999684) is tert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCCC1COc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of tert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate?
The InChIKey is QIHOIFJJUISXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-23(2,3)29-22(26)15-25-14-4-5-18(25)16-27-19-10-12-21(13-11-19)28-20-8-6-17(24)7-9-20/h6-13,18H,4-5,14-16H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate?
tert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate has a molecular weight of 417.93 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 68999684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).