trans-methyl (1R,2R)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate

C25H34F3N3O4 — CID 70235630

About trans-methyl (1R,2R)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate

trans-methyl (1R,2R)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate (PubChem CID 70235630) has the molecular formula C25H34F3N3O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is trans-methyl (1R,2R)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,2R)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
• PubChem CID: 70235630
• Molecular Formula: C25H34F3N3O4
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.25
• IUPAC Name: trans-methyl (1R,2R)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C25H34F3N3O4/c1-6-15-14-24(15,22(34)35-5)30-20(32)18-11-8-12-31(18)21(33)19(23(2,3)4)29-17-10-7-9-16(13-17)25(26,27)28/h7,9-10,13,15,18-19,29H,6,8,11-12,14H2,1-5H3,(H,30,32)/t15-,18+,19-,24-/m1/s1
• InChIKey: SFJDAERKVBGRDY-QILBDFMCSA-N
• XLogP: 3.98
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?

The IUPAC name of trans-methyl (1R,2R)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate (CID 70235630) is trans-methyl (1R,2R)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-methyl (1R,2R)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-methyl (1R,2R)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)OC.

What is the InChIKey of trans-methyl (1R,2R)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?

The InChIKey is SFJDAERKVBGRDY-QILBDFMCSA-N. The full InChI is InChI=1S/C25H34F3N3O4/c1-6-15-14-24(15,22(34)35-5)30-20(32)18-11-8-12-31(18)21(33)19(23(2,3)4)29-17-10-7-9-16(13-17)25(26,27)28/h7,9-10,13,15,18-19,29H,6,8,11-12,14H2,1-5H3,(H,30,32)/t15-,18+,19-,24-/m1/s1.

What are the key properties of trans-methyl (1R,2R)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?

trans-methyl (1R,2R)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate has a molecular weight of 497.56 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2R)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 70235630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).