tert-butyl 5-[(4-benzylphenoxy)methyl]-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate

C30H37NO3 — CID 151492506

IUPACtert-butyl 5-[(4-benzylphenoxy)methyl]-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(N2CCCCC2)C=CC=C(COc2ccc(Cc3ccccc3)cc2)C1
InChIInChI=1S/C30H37NO3/c1-29(2,3)34-28(32)30(31-19-8-5-9-20-31)18-10-13-26(22-30)23-33-27-16-14-25(15-17-27)21-24-11-6-4-7-12-24/h4,6-7,10-18H,5,8-9,19-23H2,1-3H3
InChIKeyPOTJJUGJGSMNIN-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.11
Rot. Bonds7

About tert-butyl 5-[(4-benzylphenoxy)methyl]-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate

tert-butyl 5-[(4-benzylphenoxy)methyl]-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 151492506) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is tert-butyl 5-[(4-benzylphenoxy)methyl]-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(4-benzylphenoxy)methyl]-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate
PubChem CID151492506
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Nametert-butyl 5-[(4-benzylphenoxy)methyl]-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(N2CCCCC2)C=CC=C(COc2ccc(Cc3ccccc3)cc2)C1
InChIInChI=1S/C30H37NO3/c1-29(2,3)34-28(32)30(31-19-8-5-9-20-31)18-10-13-26(22-30)23-33-27-16-14-25(15-17-27)21-24-11-6-4-7-12-24/h4,6-7,10-18H,5,8-9,19-23H2,1-3H3
InChIKeyPOTJJUGJGSMNIN-UHFFFAOYSA-N
XLogP6.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-benzylphenoxy)methyl]-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of tert-butyl 5-[(4-benzylphenoxy)methyl]-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate (CID 151492506) is tert-butyl 5-[(4-benzylphenoxy)methyl]-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(4-benzylphenoxy)methyl]-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(4-benzylphenoxy)methyl]-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate is CC(C)(C)OC(=O)C1(N2CCCCC2)C=CC=C(COc2ccc(Cc3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl 5-[(4-benzylphenoxy)methyl]-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is POTJJUGJGSMNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3/c1-29(2,3)34-28(32)30(31-19-8-5-9-20-31)18-10-13-26(22-30)23-33-27-16-14-25(15-17-27)21-24-11-6-4-7-12-24/h4,6-7,10-18H,5,8-9,19-23H2,1-3H3.
What are the key properties of tert-butyl 5-[(4-benzylphenoxy)methyl]-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate?
tert-butyl 5-[(4-benzylphenoxy)methyl]-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 459.63 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-benzylphenoxy)methyl]-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 151492506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).