methyl N-[(2S)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C25H31BrN2O3 — CID 158589701

About methyl N-[(2S)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158589701) has the molecular formula C25H31BrN2O3 and a molecular weight of 487.44 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158589701
• Molecular Formula: C25H31BrN2O3
• Molecular Weight: 487.44 g/mol
• Exact Mass: 486.15
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=C2CCCC2=C(c2ccc(Br)cc2)C1)C(C)C
• InChI: InChI=1S/C25H31BrN2O3/c1-15(2)23(27-25(30)31-3)24(29)28-13-5-8-22(28)21-14-20(18-6-4-7-19(18)21)16-9-11-17(26)12-10-16/h9-12,15,22-23H,4-8,13-14H2,1-3H3,(H,27,30)/t22-,23-/m0/s1
• InChIKey: UIDUREIIOOBXAS-GOTSBHOMSA-N
• XLogP: 5.46
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158589701) is methyl N-[(2S)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=C2CCCC2=C(c2ccc(Br)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UIDUREIIOOBXAS-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H31BrN2O3/c1-15(2)23(27-25(30)31-3)24(29)28-13-5-8-22(28)21-14-20(18-6-4-7-19(18)21)16-9-11-17(26)12-10-16/h9-12,15,22-23H,4-8,13-14H2,1-3H3,(H,27,30)/t22-,23-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 487.44 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158589701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).