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

C33H52N2O4 — CID 70530080

IUPAC3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid
SMILESC=CC(C1CC(C)(C)N(C)C(C)(C)C1)(C1CC(C)(C)N(C)C(C)(C)C1)C(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C33H52N2O4/c1-12-33(24-18-29(2,3)34(10)30(4,5)19-24,25-20-31(6,7)35(11)32(8,9)21-25)26(27(36)37)28(38)39-22-23-16-14-13-15-17-23/h12-17,24-26H,1,18-22H2,2-11H3,(H,36,37)
InChIKeyNNZRVYIXNUFIFP-UHFFFAOYSA-N
MW540.79 g/mol
LogP6.40
Rot. Bonds8

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

3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid (PubChem CID 70530080) has the molecular formula C33H52N2O4 and a molecular weight of 540.79 g/mol. Its IUPAC name is 3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid.

Molecular Properties

Compound Name3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid
PubChem CID70530080
Molecular FormulaC33H52N2O4
Molecular Weight540.79 g/mol
Exact Mass540.39
IUPAC Name3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid
SMILESC=CC(C1CC(C)(C)N(C)C(C)(C)C1)(C1CC(C)(C)N(C)C(C)(C)C1)C(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C33H52N2O4/c1-12-33(24-18-29(2,3)34(10)30(4,5)19-24,25-20-31(6,7)35(11)32(8,9)21-25)26(27(36)37)28(38)39-22-23-16-14-13-15-17-23/h12-17,24-26H,1,18-22H2,2-11H3,(H,36,37)
InChIKeyNNZRVYIXNUFIFP-UHFFFAOYSA-N
XLogP6.40
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 56.40
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(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid?
The IUPAC name of 3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid (CID 70530080) is 3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid.
What is the SMILES notation for 3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid?
The canonical SMILES for 3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid is C=CC(C1CC(C)(C)N(C)C(C)(C)C1)(C1CC(C)(C)N(C)C(C)(C)C1)C(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid?
The InChIKey is NNZRVYIXNUFIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O4/c1-12-33(24-18-29(2,3)34(10)30(4,5)19-24,25-20-31(6,7)35(11)32(8,9)21-25)26(27(36)37)28(38)39-22-23-16-14-13-15-17-23/h12-17,24-26H,1,18-22H2,2-11H3,(H,36,37).
What are the key properties of 3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid?
3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid has a molecular weight of 540.79 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-phenylmethoxycarbonylpent-4-enoic acid is sourced from PubChem (CID 70530080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).