tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate

C23H26Cl2N2O4 — CID 15952943

IUPACtert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2Oc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C23H26Cl2N2O4/c1-23(2,3)31-22(29)27-10-8-15(9-11-27)21(28)26-19-6-4-5-7-20(19)30-18-13-16(24)12-17(25)14-18/h4-7,12-15H,8-11H2,1-3H3,(H,26,28)
InChIKeyHJNBIFGNQNRKSD-UHFFFAOYSA-N
MW465.38 g/mol
LogP6.37
Rot. Bonds4

About tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 15952943) has the molecular formula C23H26Cl2N2O4 and a molecular weight of 465.38 g/mol. Its IUPAC name is tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID15952943
Molecular FormulaC23H26Cl2N2O4
Molecular Weight465.38 g/mol
Exact Mass464.13
IUPAC Nametert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2Oc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C23H26Cl2N2O4/c1-23(2,3)31-22(29)27-10-8-15(9-11-27)21(28)26-19-6-4-5-7-20(19)30-18-13-16(24)12-17(25)14-18/h4-7,12-15H,8-11H2,1-3H3,(H,26,28)
InChIKeyHJNBIFGNQNRKSD-UHFFFAOYSA-N
XLogP6.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 56.37
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-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate (CID 15952943) is tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2Oc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is HJNBIFGNQNRKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O4/c1-23(2,3)31-22(29)27-10-8-15(9-11-27)21(28)26-19-6-4-5-7-20(19)30-18-13-16(24)12-17(25)14-18/h4-7,12-15H,8-11H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 465.38 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 15952943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).