tert-butyl (2S)-2-[4-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C27H29BrN2O2 — CID 158103717

About tert-butyl (2S)-2-[4-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 158103717) has the molecular formula C27H29BrN2O2 and a molecular weight of 493.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 158103717
• Molecular Formula: C27H29BrN2O2
• Molecular Weight: 493.45 g/mol
• Exact Mass: 492.14
• IUPAC Name: tert-butyl (2S)-2-[4-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)CCc2cc(Br)ccc2-3)C1
• InChI: InChI=1S/C27H29BrN2O2/c1-27(2,3)32-26(31)30-12-4-5-25(30)24-15-20(16-29-24)17-8-10-22-18(13-17)6-7-19-14-21(28)9-11-23(19)22/h8-11,13-14,16,25H,4-7,12,15H2,1-3H3/t25-/m0/s1
• InChIKey: RRNJPGGYFKUSFQ-VWLOTQADSA-N
• XLogP: 6.80
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[4-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 158103717) is tert-butyl (2S)-2-[4-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[4-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[4-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)CCc2cc(Br)ccc2-3)C1.

What is the InChIKey of tert-butyl (2S)-2-[4-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is RRNJPGGYFKUSFQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29BrN2O2/c1-27(2,3)32-26(31)30-12-4-5-25(30)24-15-20(16-29-24)17-8-10-22-18(13-17)6-7-19-14-21(28)9-11-23(19)22/h8-11,13-14,16,25H,4-7,12,15H2,1-3H3/t25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[4-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[4-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 493.45 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158103717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).