2-[1,1-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid

C27H48N4O8 — CID 67917224

IUPAC2-[1,1-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid
SMILESCCCC(C1CC(C)(C)N(OC(N)=O)C(C)(C)C1)(C1CC(C)(C)N(OC(N)=O)C(C)(C)C1)C(C(=O)O)C(=O)O
InChIInChI=1S/C27H48N4O8/c1-10-11-27(18(19(32)33)20(34)35,16-12-23(2,3)30(38-21(28)36)24(4,5)13-16)17-14-25(6,7)31(39-22(29)37)26(8,9)15-17/h16-18H,10-15H2,1-9H3,(H2,28,36)(H2,29,37)(H,32,33)(H,34,35)
InChIKeyOPEMVNGOEFBJKA-UHFFFAOYSA-N
MW556.70 g/mol
LogP4.12
Rot. Bonds9

About 2-[1,1-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid

2-[1,1-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid (PubChem CID 67917224) has the molecular formula C27H48N4O8 and a molecular weight of 556.70 g/mol. Its IUPAC name is 2-[1,1-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid.

Molecular Properties

Compound Name2-[1,1-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid
PubChem CID67917224
Molecular FormulaC27H48N4O8
Molecular Weight556.70 g/mol
Exact Mass556.35
IUPAC Name2-[1,1-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid
SMILESCCCC(C1CC(C)(C)N(OC(N)=O)C(C)(C)C1)(C1CC(C)(C)N(OC(N)=O)C(C)(C)C1)C(C(=O)O)C(=O)O
InChIInChI=1S/C27H48N4O8/c1-10-11-27(18(19(32)33)20(34)35,16-12-23(2,3)30(38-21(28)36)24(4,5)13-16)17-14-25(6,7)31(39-22(29)37)26(8,9)15-17/h16-18H,10-15H2,1-9H3,(H2,28,36)(H2,29,37)(H,32,33)(H,34,35)
InChIKeyOPEMVNGOEFBJKA-UHFFFAOYSA-N
XLogP4.12
TPSA185.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid?
The IUPAC name of 2-[1,1-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid (CID 67917224) is 2-[1,1-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid.
What is the SMILES notation for 2-[1,1-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid?
The canonical SMILES for 2-[1,1-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid is CCCC(C1CC(C)(C)N(OC(N)=O)C(C)(C)C1)(C1CC(C)(C)N(OC(N)=O)C(C)(C)C1)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[1,1-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid?
The InChIKey is OPEMVNGOEFBJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N4O8/c1-10-11-27(18(19(32)33)20(34)35,16-12-23(2,3)30(38-21(28)36)24(4,5)13-16)17-14-25(6,7)31(39-22(29)37)26(8,9)15-17/h16-18H,10-15H2,1-9H3,(H2,28,36)(H2,29,37)(H,32,33)(H,34,35).
What are the key properties of 2-[1,1-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid?
2-[1,1-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid has a molecular weight of 556.70 g/mol, XLogP of 4.12, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid is sourced from PubChem (CID 67917224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).