(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

C24H32F2N4O6 — CID 67330948

About (3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67330948) has the molecular formula C24H32F2N4O6 and a molecular weight of 510.54 g/mol. Its IUPAC name is (3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
• PubChem CID: 67330948
• Molecular Formula: C24H32F2N4O6
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.23
• IUPAC Name: (3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
• SMILES: CC(C)N(C(=O)c1ccc2c(c1)N(CCNC(=O)C(F)F)C(=O)C(C)(C)O2)[C@@H]1CCCN(C(=O)O)C1
• InChI: InChI=1S/C24H32F2N4O6/c1-14(2)30(16-6-5-10-28(13-16)23(34)35)21(32)15-7-8-18-17(12-15)29(22(33)24(3,4)36-18)11-9-27-20(31)19(25)26/h7-8,12,14,16,19H,5-6,9-11,13H2,1-4H3,(H,27,31)(H,34,35)/t16-/m1/s1
• InChIKey: XGRLHCUAIALGCD-MRXNPFEDSA-N
• XLogP: 2.56
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67330948) is (3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

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

The canonical SMILES for (3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is CC(C)N(C(=O)c1ccc2c(c1)N(CCNC(=O)C(F)F)C(=O)C(C)(C)O2)[C@@H]1CCCN(C(=O)O)C1.

What is the InChIKey of (3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?

The InChIKey is XGRLHCUAIALGCD-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H32F2N4O6/c1-14(2)30(16-6-5-10-28(13-16)23(34)35)21(32)15-7-8-18-17(12-15)29(22(33)24(3,4)36-18)11-9-27-20(31)19(25)26/h7-8,12,14,16,19H,5-6,9-11,13H2,1-4H3,(H,27,31)(H,34,35)/t16-/m1/s1.

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

(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 510.54 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67330948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).