(3R)-3-[cyclobutyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid

C27H35F3N4O6 — CID 67332120

About (3R)-3-[cyclobutyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid

(3R)-3-[cyclobutyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 67332120) has the molecular formula C27H35F3N4O6 and a molecular weight of 568.59 g/mol. Its IUPAC name is (3R)-3-[cyclobutyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[cyclobutyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid
• PubChem CID: 67332120
• Molecular Formula: C27H35F3N4O6
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.25
• IUPAC Name: (3R)-3-[cyclobutyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid
• SMILES: CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C3CCC3)[C@@H]3CCCN(C(=O)O)C3)cc21
• InChI: InChI=1S/C27H35F3N4O6/c1-4-22(35)31-10-12-33-20-13-18(19(27(28,29)30)14-21(20)40-26(2,3)24(33)37)23(36)34(16-7-5-8-16)17-9-6-11-32(15-17)25(38)39/h13-14,16-17H,4-12,15H2,1-3H3,(H,31,35)(H,38,39)/t17-/m1/s1
• InChIKey: RSQOQNLQACJZRJ-QGZVFWFLSA-N
• XLogP: 3.87
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[cyclobutyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[cyclobutyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid (CID 67332120) is (3R)-3-[cyclobutyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[cyclobutyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[cyclobutyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid is CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C3CCC3)[C@@H]3CCCN(C(=O)O)C3)cc21.

What is the InChIKey of (3R)-3-[cyclobutyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid?

The InChIKey is RSQOQNLQACJZRJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H35F3N4O6/c1-4-22(35)31-10-12-33-20-13-18(19(27(28,29)30)14-21(20)40-26(2,3)24(33)37)23(36)34(16-7-5-8-16)17-9-6-11-32(15-17)25(38)39/h13-14,16-17H,4-12,15H2,1-3H3,(H,31,35)(H,38,39)/t17-/m1/s1.

What are the key properties of (3R)-3-[cyclobutyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid?

(3R)-3-[cyclobutyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 568.59 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[cyclobutyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67332120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).