bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate

C37H67N3O8 — CID 163506972

IUPACbis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate
SMILESCN1C(C)(C)CC(OC(=O)CC(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.COC(=O)CC(=O)OC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C23H42N2O4.C14H25NO4/c1-20(2)12-16(13-21(3,4)24(20)9)28-18(26)11-19(27)29-17-14-22(5,6)25(10)23(7,8)15-17;1-13(2)8-10(9-14(3,4)15(13)5)19-12(17)7-11(16)18-6/h16-17H,11-15H2,1-10H3;10H,7-9H2,1-6H3
InChIKeyCZJHFHINMDTDBC-UHFFFAOYSA-N
MW681.96 g/mol
LogP5.51
Rot. Bonds7

About bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate

bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate (PubChem CID 163506972) has the molecular formula C37H67N3O8 and a molecular weight of 681.96 g/mol. Its IUPAC name is bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate.

Molecular Properties

Compound Namebis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate
PubChem CID163506972
Molecular FormulaC37H67N3O8
Molecular Weight681.96 g/mol
Exact Mass681.49
IUPAC Namebis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate
SMILESCN1C(C)(C)CC(OC(=O)CC(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.COC(=O)CC(=O)OC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C23H42N2O4.C14H25NO4/c1-20(2)12-16(13-21(3,4)24(20)9)28-18(26)11-19(27)29-17-14-22(5,6)25(10)23(7,8)15-17;1-13(2)8-10(9-14(3,4)15(13)5)19-12(17)7-11(16)18-6/h16-17H,11-15H2,1-10H3;10H,7-9H2,1-6H3
InChIKeyCZJHFHINMDTDBC-UHFFFAOYSA-N
XLogP5.51
TPSA114.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.96
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Related Compounds

1-O-methyl 8-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) octanedioate
CID 164740961
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-methylidenebutanedioate
CID 54002279
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) tridecanedioate
CID 162454117
bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) propanedioate
CID 20576509
4-O-methyl 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazobutanedioate
CID 102089804
10-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) decanedioate
CID 59915332
1-O-methyl 2-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-oxopentane-1,2,3-tricarboxylate
CID 144808993
bis(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl) propanedioate
CID 141308414
1-O-methyl 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2,4,4-tetramethylpentanedioate
CID 154990497
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;bis(2,2,6,6-tetramethylpiperidin-4-yl) propanedioate;1,1,3,3,5-pentamethylcyclohexane;1,1,3,3-tetramethylcyclohexane
CID 157489210
methoxymethane;1-O-methyl 2-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-oxopentane-1,2,3-tricarboxylate
CID 144808992
10-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-methyl decanedioate
CID 163756463

Frequently Asked Questions

What is the IUPAC name of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate?
The IUPAC name of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate (CID 163506972) is bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate.
What is the SMILES notation for bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate?
The canonical SMILES for bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate is CN1C(C)(C)CC(OC(=O)CC(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.COC(=O)CC(=O)OC1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate?
The InChIKey is CZJHFHINMDTDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O4.C14H25NO4/c1-20(2)12-16(13-21(3,4)24(20)9)28-18(26)11-19(27)29-17-14-22(5,6)25(10)23(7,8)15-17;1-13(2)8-10(9-14(3,4)15(13)5)19-12(17)7-11(16)18-6/h16-17H,11-15H2,1-10H3;10H,7-9H2,1-6H3.
What are the key properties of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate?
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate has a molecular weight of 681.96 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate is sourced from PubChem (CID 163506972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).