tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate

C25H33NO4 — CID 19423970

IUPACtert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCOc1cccc(CCc2ccccc2OCC2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C25H33NO4/c1-25(2,3)30-24(27)26-15-14-20(17-26)18-29-23-11-6-5-9-21(23)13-12-19-8-7-10-22(16-19)28-4/h5-11,16,20H,12-15,17-18H2,1-4H3
InChIKeyZFVVXDDWYVHOLN-UHFFFAOYSA-N
MW411.54 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 19423970) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID19423970
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Nametert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCOc1cccc(CCc2ccccc2OCC2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C25H33NO4/c1-25(2,3)30-24(27)26-15-14-20(17-26)18-29-23-11-6-5-9-21(23)13-12-19-8-7-10-22(16-19)28-4/h5-11,16,20H,12-15,17-18H2,1-4H3
InChIKeyZFVVXDDWYVHOLN-UHFFFAOYSA-N
XLogP5.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 54279493
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
tert-butyl (3S)-3-[3-(3-methoxyphenyl)propanoylamino]pyrrolidine-1-carboxylate
CID 96515811
tert-butyl 4-[[3-(3-methoxy-3-oxopropyl)phenoxy]methyl]piperidine-1-carboxylate;cyclopropane
CID 144899236
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 166174101
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate (CID 19423970) is tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate is COc1cccc(CCc2ccccc2OCC2CCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZFVVXDDWYVHOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-25(2,3)30-24(27)26-15-14-20(17-26)18-29-23-11-6-5-9-21(23)13-12-19-8-7-10-22(16-19)28-4/h5-11,16,20H,12-15,17-18H2,1-4H3.
What are the key properties of tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 411.54 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 19423970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).