methyl N-[(2S)-1-[(8S)-8-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C23H28BrN3O5 — CID 140809219

About methyl N-[(2S)-1-[(8S)-8-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(8S)-8-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 140809219) has the molecular formula C23H28BrN3O5 and a molecular weight of 506.40 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(8S)-8-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(8S)-8-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 140809219
• Molecular Formula: C23H28BrN3O5
• Molecular Weight: 506.40 g/mol
• Exact Mass: 505.12
• IUPAC Name: methyl N-[(2S)-1-[(8S)-8-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C1=NC=C(c3ccc(Br)cc3)C1)OCCO2)C(C)C
• InChI: InChI=1S/C23H28BrN3O5/c1-14(2)20(26-22(29)30-3)21(28)27-13-23(31-8-9-32-23)11-19(27)18-10-16(12-25-18)15-4-6-17(24)7-5-15/h4-7,12,14,19-20H,8-11,13H2,1-3H3,(H,26,29)/t19-,20-/m0/s1
• InChIKey: UNRPZKJRVLFMSE-PMACEKPBSA-N
• XLogP: 3.36
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.40
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(8S)-8-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(8S)-8-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 140809219) is methyl N-[(2S)-1-[(8S)-8-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(8S)-8-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(8S)-8-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C1=NC=C(c3ccc(Br)cc3)C1)OCCO2)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(8S)-8-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UNRPZKJRVLFMSE-PMACEKPBSA-N. The full InChI is InChI=1S/C23H28BrN3O5/c1-14(2)20(26-22(29)30-3)21(28)27-13-23(31-8-9-32-23)11-19(27)18-10-16(12-25-18)15-4-6-17(24)7-5-15/h4-7,12,14,19-20H,8-11,13H2,1-3H3,(H,26,29)/t19-,20-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(8S)-8-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(8S)-8-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 506.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(8S)-8-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140809219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).