tert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate

C28H36N2O6 — CID 54088694

IUPACtert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)COc1ccc(NC(=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C)c1
InChIInChI=1S/C28H36N2O6/c1-6-34-25(31)18-35-23-11-12-24(19(2)17-23)29-26(32)22-9-7-20(8-10-22)21-13-15-30(16-14-21)27(33)36-28(3,4)5/h7-12,17,21H,6,13-16,18H2,1-5H3,(H,29,32)
InChIKeyMSIGAJCWDOIIHG-UHFFFAOYSA-N
MW496.60 g/mol
LogP5.30
Rot. Bonds7

About tert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate (PubChem CID 54088694) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate
PubChem CID54088694
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Nametert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)COc1ccc(NC(=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C)c1
InChIInChI=1S/C28H36N2O6/c1-6-34-25(31)18-35-23-11-12-24(19(2)17-23)29-26(32)22-9-7-20(8-10-22)21-13-15-30(16-14-21)27(33)36-28(3,4)5/h7-12,17,21H,6,13-16,18H2,1-5H3,(H,29,32)
InChIKeyMSIGAJCWDOIIHG-UHFFFAOYSA-N
XLogP5.30
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate
CID 55978423
2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid
CID 54175629
ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]acetate
CID 15429168
tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate
CID 67844071
tert-butyl 4-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602823
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate
CID 69452252
tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602854
tert-butyl 4-[2-[4-[3-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602665
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate
CID 67844024

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate (CID 54088694) is tert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate is CCOC(=O)COc1ccc(NC(=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C)c1.
What is the InChIKey of tert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate?
The InChIKey is MSIGAJCWDOIIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-6-34-25(31)18-35-23-11-12-24(19(2)17-23)29-26(32)22-9-7-20(8-10-22)21-13-15-30(16-14-21)27(33)36-28(3,4)5/h7-12,17,21H,6,13-16,18H2,1-5H3,(H,29,32).
What are the key properties of tert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate has a molecular weight of 496.60 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 54088694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).