tert-butyl 4-(4-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate

C27H28FNO4 — CID 54107379

IUPACtert-butyl 4-(4-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OC(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C27H28FNO4/c1-27(2,3)33-26(31)29-15-14-23(19-10-12-22(28)13-11-19)24(17-29)32-25(30)21-9-8-18-6-4-5-7-20(18)16-21/h4-13,16,23-24H,14-15,17H2,1-3H3
InChIKeyNESHIUGAYWGSGD-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.93
Rot. Bonds3

About tert-butyl 4-(4-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate

tert-butyl 4-(4-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate (PubChem CID 54107379) has the molecular formula C27H28FNO4 and a molecular weight of 449.52 g/mol. Its IUPAC name is tert-butyl 4-(4-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate
PubChem CID54107379
Molecular FormulaC27H28FNO4
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Nametert-butyl 4-(4-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OC(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C27H28FNO4/c1-27(2,3)33-26(31)29-15-14-23(19-10-12-22(28)13-11-19)24(17-29)32-25(30)21-9-8-18-6-4-5-7-20(18)16-21/h4-13,16,23-24H,14-15,17H2,1-3H3
InChIKeyNESHIUGAYWGSGD-UHFFFAOYSA-N
XLogP5.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.93
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-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate (CID 54107379) is tert-butyl 4-(4-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OC(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of tert-butyl 4-(4-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate?
The InChIKey is NESHIUGAYWGSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO4/c1-27(2,3)33-26(31)29-15-14-23(19-10-12-22(28)13-11-19)24(17-29)32-25(30)21-9-8-18-6-4-5-7-20(18)16-21/h4-13,16,23-24H,14-15,17H2,1-3H3.
What are the key properties of tert-butyl 4-(4-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate?
tert-butyl 4-(4-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate has a molecular weight of 449.52 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluorophenyl)-3-(naphthalene-2-carbonyloxy)piperidine-1-carboxylate is sourced from PubChem (CID 54107379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).