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

C23H29NO4 — CID 68999596

IUPACtert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H29NO4/c1-23(2,3)28-22(25)24-15-7-10-19(24)17-27-21-13-11-20(12-14-21)26-16-18-8-5-4-6-9-18/h4-6,8-9,11-14,19H,7,10,15-17H2,1-3H3/t19-/m0/s1
InChIKeyJBIJBSZQQUXCAE-IBGZPJMESA-N
MW383.49 g/mol
LogP5.04
Rot. Bonds6

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

tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 68999596) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID68999596
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Nametert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H29NO4/c1-23(2,3)28-22(25)24-15-7-10-19(24)17-27-21-13-11-20(12-14-21)26-16-18-8-5-4-6-9-18/h4-6,8-9,11-14,19H,7,10,15-17H2,1-3H3/t19-/m0/s1
InChIKeyJBIJBSZQQUXCAE-IBGZPJMESA-N
XLogP5.04
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.04
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 (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001440
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 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 121266750
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-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
tert-butyl 2-[[4-[furan-3-yl(phenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69047628

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate (CID 68999596) is tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is JBIJBSZQQUXCAE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29NO4/c1-23(2,3)28-22(25)24-15-7-10-19(24)17-27-21-13-11-20(12-14-21)26-16-18-8-5-4-6-9-18/h4-6,8-9,11-14,19H,7,10,15-17H2,1-3H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68999596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).