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

C27H48N4O8 — CID 57201141

IUPAC2-[4,4-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid
SMILESCC1(C)CC(C(CCCC(C(=O)O)C(=O)O)C2CC(C)(C)N(OC(N)=O)C(C)(C)C2)CC(C)(C)N1OC(N)=O
InChIInChI=1S/C27H48N4O8/c1-24(2)12-16(13-25(3,4)30(24)38-22(28)36)18(10-9-11-19(20(32)33)21(34)35)17-14-26(5,6)31(39-23(29)37)27(7,8)15-17/h16-19H,9-15H2,1-8H3,(H2,28,36)(H2,29,37)(H,32,33)(H,34,35)
InChIKeyONNXQSCRQQNXTA-UHFFFAOYSA-N
MW556.70 g/mol
LogP4.12
Rot. Bonds10

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

2-[4,4-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid (PubChem CID 57201141) has the molecular formula C27H48N4O8 and a molecular weight of 556.70 g/mol. Its IUPAC name is 2-[4,4-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid.

Molecular Properties

Compound Name2-[4,4-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid
PubChem CID57201141
Molecular FormulaC27H48N4O8
Molecular Weight556.70 g/mol
Exact Mass556.35
IUPAC Name2-[4,4-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid
SMILESCC1(C)CC(C(CCCC(C(=O)O)C(=O)O)C2CC(C)(C)N(OC(N)=O)C(C)(C)C2)CC(C)(C)N1OC(N)=O
InChIInChI=1S/C27H48N4O8/c1-24(2)12-16(13-25(3,4)30(24)38-22(28)36)18(10-9-11-19(20(32)33)21(34)35)17-14-26(5,6)31(39-23(29)37)27(7,8)15-17/h16-19H,9-15H2,1-8H3,(H2,28,36)(H2,29,37)(H,32,33)(H,34,35)
InChIKeyONNXQSCRQQNXTA-UHFFFAOYSA-N
XLogP4.12
TPSA185.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
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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Related Compounds

2-[1,1-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid
CID 67917224
2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid
CID 66650760
2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid
CID 172761591
2-amino-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid
CID 175065777
bis[1-(butylcarbamoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] 2-butylpropanedioate
CID 19892356
5-oxo-4-(2,2,6,6-tetramethylpiperidin-1-yl)-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypentanoic acid
CID 67842348
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl]propanedioate
CID 167105370
(4-carbamoyloxy-3,3,5,5-tetramethylpiperazin-1-yl) benzoate
CID 139790013
2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid
CID 70424655
10-[4-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxy-10-oxodecanoic acid
CID 70489036
(1-acetyloxy-2,2,6,6-tetramethylpiperidin-4-yl) acetate
CID 708860
4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)oxybutanoic acid
CID 59891522

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid?
The IUPAC name of 2-[4,4-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid (CID 57201141) is 2-[4,4-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid.
What is the SMILES notation for 2-[4,4-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid?
The canonical SMILES for 2-[4,4-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid is CC1(C)CC(C(CCCC(C(=O)O)C(=O)O)C2CC(C)(C)N(OC(N)=O)C(C)(C)C2)CC(C)(C)N1OC(N)=O.
What is the InChIKey of 2-[4,4-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid?
The InChIKey is ONNXQSCRQQNXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N4O8/c1-24(2)12-16(13-25(3,4)30(24)38-22(28)36)18(10-9-11-19(20(32)33)21(34)35)17-14-26(5,6)31(39-23(29)37)27(7,8)15-17/h16-19H,9-15H2,1-8H3,(H2,28,36)(H2,29,37)(H,32,33)(H,34,35).
What are the key properties of 2-[4,4-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid?
2-[4,4-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, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid is sourced from PubChem (CID 57201141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).