tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate

C22H27NO3 — CID 68530859

IUPACtert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C22H27NO3/c1-22(2,3)26-21(24)23-14-13-20(15-23)25-16-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3
InChIKeyLASALDYREDNPDB-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.88
Rot. Bonds4

About tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate (PubChem CID 68530859) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
PubChem CID68530859
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Nametert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C22H27NO3/c1-22(2,3)26-21(24)23-14-13-20(15-23)25-16-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3
InChIKeyLASALDYREDNPDB-UHFFFAOYSA-N
XLogP4.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
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CID 67240772
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CID 170594310
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CID 178134938
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tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
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tert-butyl 3-(2-hydroxypropan-2-yl)-5-phenylmethoxypiperidine-1-carboxylate
CID 156701929
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate (CID 68530859) is tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate?
The InChIKey is LASALDYREDNPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-22(2,3)26-21(24)23-14-13-20(15-23)25-16-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68530859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).