methyl 5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(trifluoromethyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate

C22H30F3N3O5 — CID 68767767

About methyl 5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(trifluoromethyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate

methyl 5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(trifluoromethyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 68767767) has the molecular formula C22H30F3N3O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is methyl 5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(trifluoromethyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(trifluoromethyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 68767767
• Molecular Formula: C22H30F3N3O5
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.21
• IUPAC Name: methyl 5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(trifluoromethyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CC(NC(C)(C)C)CCC1N1CC[C@H](NC(=O)c2ccc(C(F)(F)F)o2)C1=O
• InChI: InChI=1S/C22H30F3N3O5/c1-21(2,3)27-12-5-6-15(13(11-12)20(31)32-4)28-10-9-14(19(28)30)26-18(29)16-7-8-17(33-16)22(23,24)25/h7-8,12-15,27H,5-6,9-11H2,1-4H3,(H,26,29)/t12?,13?,14-,15?/m0/s1
• InChIKey: GUUVMVVNERRMLF-YFXXHVASSA-N
• XLogP: 2.73
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(trifluoromethyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(trifluoromethyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate (CID 68767767) is methyl 5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(trifluoromethyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(trifluoromethyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(trifluoromethyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CC(NC(C)(C)C)CCC1N1CC[C@H](NC(=O)c2ccc(C(F)(F)F)o2)C1=O.

What is the InChIKey of methyl 5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(trifluoromethyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?

The InChIKey is GUUVMVVNERRMLF-YFXXHVASSA-N. The full InChI is InChI=1S/C22H30F3N3O5/c1-21(2,3)27-12-5-6-15(13(11-12)20(31)32-4)28-10-9-14(19(28)30)26-18(29)16-7-8-17(33-16)22(23,24)25/h7-8,12-15,27H,5-6,9-11H2,1-4H3,(H,26,29)/t12?,13?,14-,15?/m0/s1.

What are the key properties of methyl 5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(trifluoromethyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?

methyl 5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(trifluoromethyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 473.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(trifluoromethyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 68767767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).