tert-butyl 4-[4-[(1-tert-butylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylate

C26H38F3NO3 — CID 174991966

IUPACtert-butyl 4-[4-[(1-tert-butylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccc(CC3CCCN3C(C)(C)C)c(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C26H38F3NO3/c1-23(2,3)30-13-7-8-20(30)16-18-9-10-19(17-21(18)26(27,28)29)25(11-14-32-15-12-25)22(31)33-24(4,5)6/h9-10,17,20H,7-8,11-16H2,1-6H3
InChIKeyCIKUVUWQHOSKEZ-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.90
Rot. Bonds4

About tert-butyl 4-[4-[(1-tert-butylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylate

tert-butyl 4-[4-[(1-tert-butylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylate (PubChem CID 174991966) has the molecular formula C26H38F3NO3 and a molecular weight of 469.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[(1-tert-butylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(1-tert-butylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylate
PubChem CID174991966
Molecular FormulaC26H38F3NO3
Molecular Weight469.59 g/mol
Exact Mass469.28
IUPAC Nametert-butyl 4-[4-[(1-tert-butylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccc(CC3CCCN3C(C)(C)C)c(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C26H38F3NO3/c1-23(2,3)30-13-7-8-20(30)16-18-9-10-19(17-21(18)26(27,28)29)25(11-14-32-15-12-25)22(31)33-24(4,5)6/h9-10,17,20H,7-8,11-16H2,1-6H3
InChIKeyCIKUVUWQHOSKEZ-UHFFFAOYSA-N
XLogP5.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(1-tert-butylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(1-tert-butylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylate (CID 174991966) is tert-butyl 4-[4-[(1-tert-butylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(1-tert-butylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(1-tert-butylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylate is CC(C)(C)OC(=O)C1(c2ccc(CC3CCCN3C(C)(C)C)c(C(F)(F)F)c2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-[(1-tert-butylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylate?
The InChIKey is CIKUVUWQHOSKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F3NO3/c1-23(2,3)30-13-7-8-20(30)16-18-9-10-19(17-21(18)26(27,28)29)25(11-14-32-15-12-25)22(31)33-24(4,5)6/h9-10,17,20H,7-8,11-16H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[(1-tert-butylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylate?
tert-butyl 4-[4-[(1-tert-butylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(1-tert-butylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylate is sourced from PubChem (CID 174991966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).