4-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl but-2-enedioate

C24H35NO5 — CID 69411574

IUPAC4-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl but-2-enedioate
SMILESCCC1(CC)CC(OC(=O)C=CC(=O)OC)CC(C)(C)N1OC(C)c1ccccc1
InChIInChI=1S/C24H35NO5/c1-7-24(8-2)17-20(29-22(27)15-14-21(26)28-6)16-23(4,5)25(24)30-18(3)19-12-10-9-11-13-19/h9-15,18,20H,7-8,16-17H2,1-6H3
InChIKeyRYCDTWNUONSAKI-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.75
Rot. Bonds8

About 4-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl but-2-enedioate

4-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl but-2-enedioate (PubChem CID 69411574) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is 4-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl but-2-enedioate
PubChem CID69411574
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Name4-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl but-2-enedioate
SMILESCCC1(CC)CC(OC(=O)C=CC(=O)OC)CC(C)(C)N1OC(C)c1ccccc1
InChIInChI=1S/C24H35NO5/c1-7-24(8-2)17-20(29-22(27)15-14-21(26)28-6)16-23(4,5)25(24)30-18(3)19-12-10-9-11-13-19/h9-15,18,20H,7-8,16-17H2,1-6H3
InChIKeyRYCDTWNUONSAKI-UHFFFAOYSA-N
XLogP4.75
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl but-2-enedioate (CID 69411574) is 4-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl but-2-enedioate is CCC1(CC)CC(OC(=O)C=CC(=O)OC)CC(C)(C)N1OC(C)c1ccccc1.
What is the InChIKey of 4-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl but-2-enedioate?
The InChIKey is RYCDTWNUONSAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO5/c1-7-24(8-2)17-20(29-22(27)15-14-21(26)28-6)16-23(4,5)25(24)30-18(3)19-12-10-9-11-13-19/h9-15,18,20H,7-8,16-17H2,1-6H3.
What are the key properties of 4-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl but-2-enedioate?
4-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl but-2-enedioate has a molecular weight of 417.55 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 69411574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).