[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

C19H27N3O4 — CID 98785634

About [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 98785634) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

• Compound Name: [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
• PubChem CID: 98785634
• Molecular Formula: C19H27N3O4
• Molecular Weight: 361.44 g/mol
• Exact Mass: 361.20
• IUPAC Name: [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
• SMILES: Cc1nn(C)c(C)c1C(=O)C(=O)OCC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2
• InChI: InChI=1S/C19H27N3O4/c1-10(15-8-13-5-6-14(15)7-13)20-16(23)9-26-19(25)18(24)17-11(2)21-22(4)12(17)3/h10,13-15H,5-9H2,1-4H3,(H,20,23)/t10-,13+,14+,15+/m1/s1
• InChIKey: WBYNZFZKBYPXCB-KJEVXHAQSA-N
• XLogP: 1.70
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.44
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?

The IUPAC name of [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 98785634) is [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.

What is the SMILES notation for [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?

The canonical SMILES for [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is Cc1nn(C)c(C)c1C(=O)C(=O)OCC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2.

What is the InChIKey of [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?

The InChIKey is WBYNZFZKBYPXCB-KJEVXHAQSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-10(15-8-13-5-6-14(15)7-13)20-16(23)9-26-19(25)18(24)17-11(2)21-22(4)12(17)3/h10,13-15H,5-9H2,1-4H3,(H,20,23)/t10-,13+,14+,15+/m1/s1.

What are the key properties of [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?

[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 361.44 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 98785634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).