2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate

C20H23F3N2O5 — CID 46680566

IUPAC2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C20H23F3N2O5/c21-20(22,23)12-28-18(27)25-9-5-13(6-10-25)17(26)24-14-3-4-15-16(11-14)30-19(29-15)7-1-2-8-19/h3-4,11,13H,1-2,5-10,12H2,(H,24,26)
InChIKeyLOHJRTRANUOMFF-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.08
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate (PubChem CID 46680566) has the molecular formula C20H23F3N2O5 and a molecular weight of 428.41 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate
PubChem CID46680566
Molecular FormulaC20H23F3N2O5
Molecular Weight428.41 g/mol
Exact Mass428.16
IUPAC Name2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C20H23F3N2O5/c21-20(22,23)12-28-18(27)25-9-5-13(6-10-25)17(26)24-14-3-4-15-16(11-14)30-19(29-15)7-1-2-8-19/h3-4,11,13H,1-2,5-10,12H2,(H,24,26)
InChIKeyLOHJRTRANUOMFF-UHFFFAOYSA-N
XLogP4.08
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 46680590
1-(4-fluorobenzoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpiperidine-3-carboxamide
CID 55462008
diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 46563536
N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]cyclopentanecarboxamide
CID 39928678
2,2,2-trifluoroethyl 4-[(2-chlorophenyl)carbamoyl]piperidine-1-carboxylate
CID 46680523
1-(1,3-benzoxazol-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperidine-4-carboxamide
CID 24598690
3-(cyclopropanecarbonylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 29293266
2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 32812975
2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 17469999
1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide
CID 60608683
1-propylsulfonyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpiperidine-3-carboxamide
CID 55647241
2-(2-oxopyrrolidin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 17474217

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate (CID 46680566) is 2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate is O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)C1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is LOHJRTRANUOMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O5/c21-20(22,23)12-28-18(27)25-9-5-13(6-10-25)17(26)24-14-3-4-15-16(11-14)30-19(29-15)7-1-2-8-19/h3-4,11,13H,1-2,5-10,12H2,(H,24,26).
What are the key properties of 2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 428.41 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 46680566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).