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

C23H29NO4 — CID 68999157

IUPACtert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(Oc2ccc(OCC3CCCN3C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C23H29NO4/c1-17-7-9-20(10-8-17)27-21-13-11-19(12-14-21)26-16-18-6-5-15-24(18)22(25)28-23(2,3)4/h7-14,18H,5-6,15-16H2,1-4H3
InChIKeyOEIYXTGUMJLMKR-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.57
Rot. Bonds5

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

tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 68999157) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID68999157
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Nametert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(Oc2ccc(OCC3CCCN3C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C23H29NO4/c1-17-7-9-20(10-8-17)27-21-13-11-19(12-14-21)26-16-18-6-5-15-24(18)22(25)28-23(2,3)4/h7-14,18H,5-6,15-16H2,1-4H3
InChIKeyOEIYXTGUMJLMKR-UHFFFAOYSA-N
XLogP5.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
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-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001440
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-nitrophenoxy)methyl]pyrrolidine-1-carboxylate
CID 162029608
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate (CID 68999157) is tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate is Cc1ccc(Oc2ccc(OCC3CCCN3C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is OEIYXTGUMJLMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-17-7-9-20(10-8-17)27-21-13-11-19(12-14-21)26-16-18-6-5-15-24(18)22(25)28-23(2,3)4/h7-14,18H,5-6,15-16H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68999157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).