3,3-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid

C39H64N2O4 — CID 70529839

IUPAC3,3-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid
SMILESC=CC(C(C(=O)O)C(=O)OCc1ccccc1)(C1CC(C)(CC)N(C)C(C)(CC)C1C)C1CC(C)(CC)N(C)C(C)(CC)C1C
InChIInChI=1S/C39H64N2O4/c1-14-35(8)24-30(27(6)37(10,16-3)40(35)12)39(18-5,31-25-36(9,15-2)41(13)38(11,17-4)28(31)7)32(33(42)43)34(44)45-26-29-22-20-19-21-23-29/h18-23,27-28,30-32H,5,14-17,24-26H2,1-4,6-13H3,(H,42,43)
InChIKeyXSAJRWGTMFCZAA-UHFFFAOYSA-N
MW624.95 g/mol
LogP8.45
Rot. Bonds12

About 3,3-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid

3,3-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid (PubChem CID 70529839) has the molecular formula C39H64N2O4 and a molecular weight of 624.95 g/mol. Its IUPAC name is 3,3-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid.

Molecular Properties

Compound Name3,3-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid
PubChem CID70529839
Molecular FormulaC39H64N2O4
Molecular Weight624.95 g/mol
Exact Mass624.49
IUPAC Name3,3-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid
SMILESC=CC(C(C(=O)O)C(=O)OCc1ccccc1)(C1CC(C)(CC)N(C)C(C)(CC)C1C)C1CC(C)(CC)N(C)C(C)(CC)C1C
InChIInChI=1S/C39H64N2O4/c1-14-35(8)24-30(27(6)37(10,16-3)40(35)12)39(18-5,31-25-36(9,15-2)41(13)38(11,17-4)28(31)7)32(33(42)43)34(44)45-26-29-22-20-19-21-23-29/h18-23,27-28,30-32H,5,14-17,24-26H2,1-4,6-13H3,(H,42,43)
InChIKeyXSAJRWGTMFCZAA-UHFFFAOYSA-N
XLogP8.45
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.95
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid?
The IUPAC name of 3,3-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid (CID 70529839) is 3,3-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid.
What is the SMILES notation for 3,3-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid?
The canonical SMILES for 3,3-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid is C=CC(C(C(=O)O)C(=O)OCc1ccccc1)(C1CC(C)(CC)N(C)C(C)(CC)C1C)C1CC(C)(CC)N(C)C(C)(CC)C1C.
What is the InChIKey of 3,3-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid?
The InChIKey is XSAJRWGTMFCZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N2O4/c1-14-35(8)24-30(27(6)37(10,16-3)40(35)12)39(18-5,31-25-36(9,15-2)41(13)38(11,17-4)28(31)7)32(33(42)43)34(44)45-26-29-22-20-19-21-23-29/h18-23,27-28,30-32H,5,14-17,24-26H2,1-4,6-13H3,(H,42,43).
What are the key properties of 3,3-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid?
3,3-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid has a molecular weight of 624.95 g/mol, XLogP of 8.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid is sourced from PubChem (CID 70529839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).