tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate;2-methylpentane;(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid;prop-1-ene;1,1,1-trifluoro-2-methylpropane

C43H69F6N3O7S — CID 143074389

About tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate;2-methylpentane;(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid;prop-1-ene;1,1,1-trifluoro-2-methylpropane

tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate;2-methylpentane;(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid;prop-1-ene;1,1,1-trifluoro-2-methylpropane (PubChem CID 143074389) has the molecular formula C43H69F6N3O7S and a molecular weight of 886.09 g/mol. Its IUPAC name is tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate;2-methylpentane;(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid;prop-1-ene;1,1,1-trifluoro-2-methylpropane.

Molecular Properties

• Compound Name: tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate;2-methylpentane;(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid;prop-1-ene;1,1,1-trifluoro-2-methylpropane
• PubChem CID: 143074389
• Molecular Formula: C43H69F6N3O7S
• Molecular Weight: 886.09 g/mol
• Exact Mass: 885.48
• IUPAC Name: tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate;2-methylpentane;(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid;prop-1-ene;1,1,1-trifluoro-2-methylpropane
• SMILES: C=CC.CC(C)(C)OC(=O)N1CC(N)C(O)C1.CC(C)C(F)(F)F.CC(C)C[C@H](NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)O.CCCC(C)C
• InChI: InChI=1S/C21H24F3NO4S.C9H18N2O3.C6H14.C4H7F3.C3H6/c1-13(2)12-18(20(26)27)25-19(21(22,23)24)16-6-4-14(5-7-16)15-8-10-17(11-9-15)30(3,28)29;1-9(2,3)14-8(13)11-4-6(10)7(12)5-11;1-4-5-6(2)3;1-3(2)4(5,6)7;1-3-2/h4-11,13,18-19,25H,12H2,1-3H3,(H,26,27);6-7,12H,4-5,10H2,1-3H3;6H,4-5H2,1-3H3;3H,1-2H3;3H,1H2,2H3/t18-,19?;;;;/m0..../s1
• InChIKey: SUHICYBHJYGAFM-XXURULHHSA-N
• XLogP: 10.21
• TPSA: 159.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.09
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate;2-methylpentane;(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid;prop-1-ene;1,1,1-trifluoro-2-methylpropane?

The IUPAC name of tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate;2-methylpentane;(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid;prop-1-ene;1,1,1-trifluoro-2-methylpropane (CID 143074389) is tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate;2-methylpentane;(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid;prop-1-ene;1,1,1-trifluoro-2-methylpropane.

What is the SMILES notation for tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate;2-methylpentane;(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid;prop-1-ene;1,1,1-trifluoro-2-methylpropane?

The canonical SMILES for tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate;2-methylpentane;(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid;prop-1-ene;1,1,1-trifluoro-2-methylpropane is C=CC.CC(C)(C)OC(=O)N1CC(N)C(O)C1.CC(C)C(F)(F)F.CC(C)C[C@H](NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)O.CCCC(C)C.

What is the InChIKey of tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate;2-methylpentane;(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid;prop-1-ene;1,1,1-trifluoro-2-methylpropane?

The InChIKey is SUHICYBHJYGAFM-XXURULHHSA-N. The full InChI is InChI=1S/C21H24F3NO4S.C9H18N2O3.C6H14.C4H7F3.C3H6/c1-13(2)12-18(20(26)27)25-19(21(22,23)24)16-6-4-14(5-7-16)15-8-10-17(11-9-15)30(3,28)29;1-9(2,3)14-8(13)11-4-6(10)7(12)5-11;1-4-5-6(2)3;1-3(2)4(5,6)7;1-3-2/h4-11,13,18-19,25H,12H2,1-3H3,(H,26,27);6-7,12H,4-5,10H2,1-3H3;6H,4-5H2,1-3H3;3H,1-2H3;3H,1H2,2H3/t18-,19?;;;;/m0..../s1.

What are the key properties of tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate;2-methylpentane;(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid;prop-1-ene;1,1,1-trifluoro-2-methylpropane?

tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate;2-methylpentane;(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid;prop-1-ene;1,1,1-trifluoro-2-methylpropane has a molecular weight of 886.09 g/mol, XLogP of 10.21, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate;2-methylpentane;(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid;prop-1-ene;1,1,1-trifluoro-2-methylpropane is sourced from PubChem (CID 143074389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).