tert-butyl (2S,4S)-4-fluoro-2-[4-[4-(6-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C31H35FN2O2 — CID 157256604

About tert-butyl (2S,4S)-4-fluoro-2-[4-[4-(6-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-fluoro-2-[4-[4-(6-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 157256604) has the molecular formula C31H35FN2O2 and a molecular weight of 486.63 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-[4-[4-(6-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-fluoro-2-[4-[4-(6-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 157256604
• Molecular Formula: C31H35FN2O2
• Molecular Weight: 486.63 g/mol
• Exact Mass: 486.27
• IUPAC Name: tert-butyl (2S,4S)-4-fluoro-2-[4-[4-(6-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1ccc(-c2ccc(C3=CN=C([C@@H]4C[C@H](F)CN4C(=O)OC(C)(C)C)C3)cc2)c2c1CC1CCC21
• InChI: InChI=1S/C31H35FN2O2/c1-18-5-11-24(29-25-12-10-21(25)13-26(18)29)20-8-6-19(7-9-20)22-14-27(33-16-22)28-15-23(32)17-34(28)30(35)36-31(2,3)4/h5-9,11,16,21,23,25,28H,10,12-15,17H2,1-4H3/t21?,23-,25?,28-/m0/s1
• InChIKey: YMVYGYWBVFAEAG-HYRBUCMKSA-N
• XLogP: 7.24
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.63
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[4-[4-(6-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[4-[4-(6-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 157256604) is tert-butyl (2S,4S)-4-fluoro-2-[4-[4-(6-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-fluoro-2-[4-[4-(6-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-fluoro-2-[4-[4-(6-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is Cc1ccc(-c2ccc(C3=CN=C([C@@H]4C[C@H](F)CN4C(=O)OC(C)(C)C)C3)cc2)c2c1CC1CCC21.

What is the InChIKey of tert-butyl (2S,4S)-4-fluoro-2-[4-[4-(6-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is YMVYGYWBVFAEAG-HYRBUCMKSA-N. The full InChI is InChI=1S/C31H35FN2O2/c1-18-5-11-24(29-25-12-10-21(25)13-26(18)29)20-8-6-19(7-9-20)22-14-27(33-16-22)28-15-23(32)17-34(28)30(35)36-31(2,3)4/h5-9,11,16,21,23,25,28H,10,12-15,17H2,1-4H3/t21?,23-,25?,28-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-fluoro-2-[4-[4-(6-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-fluoro-2-[4-[4-(6-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 486.63 g/mol, XLogP of 7.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-fluoro-2-[4-[4-(6-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157256604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).