ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate

C33H44N2O8 — CID 59846705

IUPACditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate
SMILESCOC(=O)c1cc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(NC2CCN(C(=O)OCc3ccccc3)CC2)cc1C
InChIInChI=1S/C33H44N2O8/c1-21-18-26(34-23-14-16-35(17-15-23)31(39)41-20-22-12-10-9-11-13-22)25(19-24(21)28(36)40-8)27(29(37)42-32(2,3)4)30(38)43-33(5,6)7/h9-13,18-19,23,27,34H,14-17,20H2,1-8H3
InChIKeyRQTUEKKPAUEPDU-UHFFFAOYSA-N
MW596.72 g/mol
LogP5.76
Rot. Bonds8

About ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate

ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate (PubChem CID 59846705) has the molecular formula C33H44N2O8 and a molecular weight of 596.72 g/mol. Its IUPAC name is ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate
PubChem CID59846705
Molecular FormulaC33H44N2O8
Molecular Weight596.72 g/mol
Exact Mass596.31
IUPAC Nameditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate
SMILESCOC(=O)c1cc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(NC2CCN(C(=O)OCc3ccccc3)CC2)cc1C
InChIInChI=1S/C33H44N2O8/c1-21-18-26(34-23-14-16-35(17-15-23)31(39)41-20-22-12-10-9-11-13-22)25(19-24(21)28(36)40-8)27(29(37)42-32(2,3)4)30(38)43-33(5,6)7/h9-13,18-19,23,27,34H,14-17,20H2,1-8H3
InChIKeyRQTUEKKPAUEPDU-UHFFFAOYSA-N
XLogP5.76
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate?
The IUPAC name of ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate (CID 59846705) is ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate is COC(=O)c1cc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(NC2CCN(C(=O)OCc3ccccc3)CC2)cc1C.
What is the InChIKey of ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate?
The InChIKey is RQTUEKKPAUEPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O8/c1-21-18-26(34-23-14-16-35(17-15-23)31(39)41-20-22-12-10-9-11-13-22)25(19-24(21)28(36)40-8)27(29(37)42-32(2,3)4)30(38)43-33(5,6)7/h9-13,18-19,23,27,34H,14-17,20H2,1-8H3.
What are the key properties of ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate?
ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate has a molecular weight of 596.72 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate is sourced from PubChem (CID 59846705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).