tert-butyl 4-[2-[(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate

C22H29F3N2O4 — CID 18436782

IUPACtert-butyl 4-[2-[(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2O[C@H]2CCN(C(=O)C(F)(F)F)C2)CC1
InChIInChI=1S/C22H29F3N2O4/c1-21(2,3)31-20(29)26-11-8-15(9-12-26)17-6-4-5-7-18(17)30-16-10-13-27(14-16)19(28)22(23,24)25/h4-7,15-16H,8-14H2,1-3H3/t16-/m0/s1
InChIKeyXJKXXLUEPACNKY-INIZCTEOSA-N
MW442.48 g/mol
LogP4.34
Rot. Bonds3

About tert-butyl 4-[2-[(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate (PubChem CID 18436782) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate
PubChem CID18436782
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Nametert-butyl 4-[2-[(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2O[C@H]2CCN(C(=O)C(F)(F)F)C2)CC1
InChIInChI=1S/C22H29F3N2O4/c1-21(2,3)31-20(29)26-11-8-15(9-12-26)17-6-4-5-7-18(17)30-16-10-13-27(14-16)19(28)22(23,24)25/h4-7,15-16H,8-14H2,1-3H3/t16-/m0/s1
InChIKeyXJKXXLUEPACNKY-INIZCTEOSA-N
XLogP4.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate (CID 18436782) is tert-butyl 4-[2-[(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccccc2O[C@H]2CCN(C(=O)C(F)(F)F)C2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate?
The InChIKey is XJKXXLUEPACNKY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29F3N2O4/c1-21(2,3)31-20(29)26-11-8-15(9-12-26)17-6-4-5-7-18(17)30-16-10-13-27(14-16)19(28)22(23,24)25/h4-7,15-16H,8-14H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl 4-[2-[(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 18436782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).