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

C22H27NO4 — CID 69003420

IUPACtert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(24)23-15-7-8-17(23)16-25-18-11-13-20(14-12-18)26-19-9-5-4-6-10-19/h4-6,9-14,17H,7-8,15-16H2,1-3H3
InChIKeyHKLLMQYITGZEDM-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.26
Rot. Bonds5

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

tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 69003420) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID69003420
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nametert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(24)23-15-7-8-17(23)16-25-18-11-13-20(14-12-18)26-19-9-5-4-6-10-19/h4-6,9-14,17H,7-8,15-16H2,1-3H3
InChIKeyHKLLMQYITGZEDM-UHFFFAOYSA-N
XLogP5.26
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 68999157
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
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 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69047628
tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 121266750
tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827
tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001440

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate (CID 69003420) is tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is HKLLMQYITGZEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)27-21(24)23-15-7-8-17(23)16-25-18-11-13-20(14-12-18)26-19-9-5-4-6-10-19/h4-6,9-14,17H,7-8,15-16H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 5.26, 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-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69003420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).