1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid

C30H33ClN2O8 — CID 70238758

About 1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid

1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid (PubChem CID 70238758) has the molecular formula C30H33ClN2O8 and a molecular weight of 585.05 g/mol. Its IUPAC name is 1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid
• PubChem CID: 70238758
• Molecular Formula: C30H33ClN2O8
• Molecular Weight: 585.05 g/mol
• Exact Mass: 584.19
• IUPAC Name: 1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid
• SMILES: CC(C)(C)[C@@H]1COc2cc(Cl)cc3c2N1C(=O)[C@@H](CC(=O)N1CCC(C(=O)O)CC1)O[C@@H]3c1cccc2c1OCO2
• InChI: InChI=1S/C30H33ClN2O8/c1-30(2,3)23-14-38-21-12-17(31)11-19-25(21)33(23)28(35)22(13-24(34)32-9-7-16(8-10-32)29(36)37)41-26(19)18-5-4-6-20-27(18)40-15-39-20/h4-6,11-12,16,22-23,26H,7-10,13-15H2,1-3H3,(H,36,37)/t22-,23+,26-/m1/s1
• InChIKey: ODFQGAMZPNUSQQ-MVERNJQCSA-N
• XLogP: 4.41
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.05
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid (CID 70238758) is 1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid is CC(C)(C)[C@@H]1COc2cc(Cl)cc3c2N1C(=O)[C@@H](CC(=O)N1CCC(C(=O)O)CC1)O[C@@H]3c1cccc2c1OCO2.

What is the InChIKey of 1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid?

The InChIKey is ODFQGAMZPNUSQQ-MVERNJQCSA-N. The full InChI is InChI=1S/C30H33ClN2O8/c1-30(2,3)23-14-38-21-12-17(31)11-19-25(21)33(23)28(35)22(13-24(34)32-9-7-16(8-10-32)29(36)37)41-26(19)18-5-4-6-20-27(18)40-15-39-20/h4-6,11-12,16,22-23,26H,7-10,13-15H2,1-3H3,(H,36,37)/t22-,23+,26-/m1/s1.

What are the key properties of 1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid?

1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 585.05 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70238758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).