2-(2-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid

C21H33NO4 — CID 70549940

IUPAC2-(2-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid
SMILESCOC(=O)C1(C(C(=O)O)C2CC(C)(C)N(C)C(C)(C)C2)CC2C=CC1C2
InChIInChI=1S/C21H33NO4/c1-19(2)11-14(12-20(3,4)22(19)5)16(17(23)24)21(18(25)26-6)10-13-7-8-15(21)9-13/h7-8,13-16H,9-12H2,1-6H3,(H,23,24)
InChIKeyOHRYZAMRLUWYGK-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.34
Rot. Bonds4

About 2-(2-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid

2-(2-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid (PubChem CID 70549940) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-(2-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid
PubChem CID70549940
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name2-(2-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid
SMILESCOC(=O)C1(C(C(=O)O)C2CC(C)(C)N(C)C(C)(C)C2)CC2C=CC1C2
InChIInChI=1S/C21H33NO4/c1-19(2)11-14(12-20(3,4)22(19)5)16(17(23)24)21(18(25)26-6)10-13-7-8-15(21)9-13/h7-8,13-16H,9-12H2,1-6H3,(H,23,24)
InChIKeyOHRYZAMRLUWYGK-UHFFFAOYSA-N
XLogP3.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid?
The IUPAC name of 2-(2-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid (CID 70549940) is 2-(2-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid.
What is the SMILES notation for 2-(2-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid?
The canonical SMILES for 2-(2-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid is COC(=O)C1(C(C(=O)O)C2CC(C)(C)N(C)C(C)(C)C2)CC2C=CC1C2.
What is the InChIKey of 2-(2-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid?
The InChIKey is OHRYZAMRLUWYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-19(2)11-14(12-20(3,4)22(19)5)16(17(23)24)21(18(25)26-6)10-13-7-8-15(21)9-13/h7-8,13-16H,9-12H2,1-6H3,(H,23,24).
What are the key properties of 2-(2-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid?
2-(2-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid has a molecular weight of 363.50 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid is sourced from PubChem (CID 70549940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).