tert-butyl 4-[[2-fluoro-4-[4-(propylcarbamoyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate

C27H39FN2O4 — CID 126662085

IUPACtert-butyl 4-[[2-fluoro-4-[4-(propylcarbamoyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCCCNC(=O)C1CC=C(c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)CC1
InChIInChI=1S/C27H39FN2O4/c1-5-14-29-25(31)21-8-6-20(7-9-21)22-10-11-24(23(28)17-22)33-18-19-12-15-30(16-13-19)26(32)34-27(2,3)4/h6,10-11,17,19,21H,5,7-9,12-16,18H2,1-4H3,(H,29,31)
InChIKeyQRRHLAJZOKUEGY-UHFFFAOYSA-N
MW474.62 g/mol
LogP5.56
Rot. Bonds7

About tert-butyl 4-[[2-fluoro-4-[4-(propylcarbamoyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-fluoro-4-[4-(propylcarbamoyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 126662085) has the molecular formula C27H39FN2O4 and a molecular weight of 474.62 g/mol. Its IUPAC name is tert-butyl 4-[[2-fluoro-4-[4-(propylcarbamoyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-fluoro-4-[4-(propylcarbamoyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID126662085
Molecular FormulaC27H39FN2O4
Molecular Weight474.62 g/mol
Exact Mass474.29
IUPAC Nametert-butyl 4-[[2-fluoro-4-[4-(propylcarbamoyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCCCNC(=O)C1CC=C(c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)CC1
InChIInChI=1S/C27H39FN2O4/c1-5-14-29-25(31)21-8-6-20(7-9-21)22-10-11-24(23(28)17-22)33-18-19-12-15-30(16-13-19)26(32)34-27(2,3)4/h6,10-11,17,19,21H,5,7-9,12-16,18H2,1-4H3,(H,29,31)
InChIKeyQRRHLAJZOKUEGY-UHFFFAOYSA-N
XLogP5.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-fluoro-4-[4-(propylcarbamoyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-fluoro-4-[4-(propylcarbamoyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate (CID 126662085) is tert-butyl 4-[[2-fluoro-4-[4-(propylcarbamoyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-fluoro-4-[4-(propylcarbamoyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-fluoro-4-[4-(propylcarbamoyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate is CCCNC(=O)C1CC=C(c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[[2-fluoro-4-[4-(propylcarbamoyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is QRRHLAJZOKUEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN2O4/c1-5-14-29-25(31)21-8-6-20(7-9-21)22-10-11-24(23(28)17-22)33-18-19-12-15-30(16-13-19)26(32)34-27(2,3)4/h6,10-11,17,19,21H,5,7-9,12-16,18H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl 4-[[2-fluoro-4-[4-(propylcarbamoyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-fluoro-4-[4-(propylcarbamoyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 474.62 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-fluoro-4-[4-(propylcarbamoyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 126662085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).