[1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid

C₁₈H₂₇F₃N₄O₄ — CID 155025418

About [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid

[1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid (PubChem CID 155025418) has the molecular formula C₁₈H₂₇F₃N₄O₄ and a molecular weight of 420.43 g/mol. Its IUPAC name is [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid
• PubChem CID: 155025418
• Molecular Formula: C₁₈H₂₇F₃N₄O₄
• Molecular Weight: 420.43 g/mol
• Exact Mass: 420.20
• IUPAC Name: [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid
• SMILES: CC(CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)O)n(C(C)(C)C)n2)C1
• InChI: InChI=1S/C18H27F3N4O4/c1-10(9-18(19,20)21)22-16(28)29-12-6-5-11(7-12)13-8-14(23-15(26)27)25(24-13)17(2,3)4/h8,10-12,23H,5-7,9H2,1-4H3,(H,22,28)(H,26,27)/t10?,11-,12+/m0/s1
• InChIKey: MYMBWZFYDZXTPT-GLXQMMQGSA-N
• XLogP: 4.43
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.43
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid?

The IUPAC name of [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid (CID 155025418) is [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid.

What is the SMILES notation for [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid?

The canonical SMILES for [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid is CC(CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)O)n(C(C)(C)C)n2)C1.

What is the InChIKey of [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid?

The InChIKey is MYMBWZFYDZXTPT-GLXQMMQGSA-N. The full InChI is InChI=1S/C18H27F3N4O4/c1-10(9-18(19,20)21)22-16(28)29-12-6-5-11(7-12)13-8-14(23-15(26)27)25(24-13)17(2,3)4/h8,10-12,23H,5-7,9H2,1-4H3,(H,22,28)(H,26,27)/t10?,11-,12+/m0/s1.

What are the key properties of [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid?

[1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid has a molecular weight of 420.43 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid is sourced from PubChem (CID 155025418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155025418 — identifiers, structure, computed properties (public domain)

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