tert-butyl 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate

C27H31NO4 — CID 69047628

IUPACtert-butyl 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1ccc(C(c2ccccc2)c2ccoc2)cc1
InChIInChI=1S/C27H31NO4/c1-27(2,3)32-26(29)28-16-7-10-23(28)19-31-24-13-11-21(12-14-24)25(22-15-17-30-18-22)20-8-5-4-6-9-20/h4-6,8-9,11-15,17-18,23,25H,7,10,16,19H2,1-3H3
InChIKeyXZRGSAORUSFQLO-UHFFFAOYSA-N
MW433.55 g/mol
LogP6.24
Rot. Bonds6

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

tert-butyl 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 69047628) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID69047628
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Nametert-butyl 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1ccc(C(c2ccccc2)c2ccoc2)cc1
InChIInChI=1S/C27H31NO4/c1-27(2,3)32-26(29)28-16-7-10-23(28)19-31-24-13-11-21(12-14-24)25(22-15-17-30-18-22)20-8-5-4-6-9-20/h4-6,8-9,11-15,17-18,23,25H,7,10,16,19H2,1-3H3
InChIKeyXZRGSAORUSFQLO-UHFFFAOYSA-N
XLogP6.24
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 56.24
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-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 68999157
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
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 (2R)-2-[[5-[hydroxy(phenyl)methyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 68998657
tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 121266750
tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001680

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate (CID 69047628) is tert-butyl 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COc1ccc(C(c2ccccc2)c2ccoc2)cc1.
What is the InChIKey of tert-butyl 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is XZRGSAORUSFQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-27(2,3)32-26(29)28-16-7-10-23(28)19-31-24-13-11-21(12-14-24)25(22-15-17-30-18-22)20-8-5-4-6-9-20/h4-6,8-9,11-15,17-18,23,25H,7,10,16,19H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69047628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).