dimethyl 2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate

C26H39NO7 — CID 54079431

IUPACdimethyl 2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)OC
InChIInChI=1S/C26H39NO7/c1-26(2,3)34-25(30)27-15-13-19(14-16-27)8-6-7-17-33-21-11-9-20(10-12-21)18-22(23(28)31-4)24(29)32-5/h9-12,19,22H,6-8,13-18H2,1-5H3
InChIKeyMMAMVNUJNJDWNC-UHFFFAOYSA-N
MW477.60 g/mol
LogP4.39
Rot. Bonds10

About dimethyl 2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate

dimethyl 2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate (PubChem CID 54079431) has the molecular formula C26H39NO7 and a molecular weight of 477.60 g/mol. Its IUPAC name is dimethyl 2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate
PubChem CID54079431
Molecular FormulaC26H39NO7
Molecular Weight477.60 g/mol
Exact Mass477.27
IUPAC Namedimethyl 2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)OC
InChIInChI=1S/C26H39NO7/c1-26(2,3)34-25(30)27-15-13-19(14-16-27)8-6-7-17-33-21-11-9-20(10-12-21)18-22(23(28)31-4)24(29)32-5/h9-12,19,22H,6-8,13-18H2,1-5H3
InChIKeyMMAMVNUJNJDWNC-UHFFFAOYSA-N
XLogP4.39
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate (CID 54079431) is dimethyl 2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate is COC(=O)C(Cc1ccc(OCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate?
The InChIKey is MMAMVNUJNJDWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO7/c1-26(2,3)34-25(30)27-15-13-19(14-16-27)8-6-7-17-33-21-11-9-20(10-12-21)18-22(23(28)31-4)24(29)32-5/h9-12,19,22H,6-8,13-18H2,1-5H3.
What are the key properties of dimethyl 2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate?
dimethyl 2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate has a molecular weight of 477.60 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate is sourced from PubChem (CID 54079431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).