methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate

C24H34N4O4 — CID 91060475

About methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate

methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate (PubChem CID 91060475) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate
• PubChem CID: 91060475
• Molecular Formula: C24H34N4O4
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.26
• IUPAC Name: methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](COc1ccc(C#N)cc1)CN1C2CCC1CN(CC(=O)C(C)(C)C)C2
• InChI: InChI=1S/C24H34N4O4/c1-24(2,3)22(29)15-27-13-19-7-8-20(14-27)28(19)12-18(26-23(30)31-4)16-32-21-9-5-17(11-25)6-10-21/h5-6,9-10,18-20H,7-8,12-16H2,1-4H3,(H,26,30)/t18-,19?,20?/m0/s1
• InChIKey: HSLBUZRKWSWTEC-HDYDNRTBSA-N
• XLogP: 2.43
• TPSA: 94.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate (CID 91060475) is methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate is COC(=O)N[C@H](COc1ccc(C#N)cc1)CN1C2CCC1CN(CC(=O)C(C)(C)C)C2.

What is the InChIKey of methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate?

The InChIKey is HSLBUZRKWSWTEC-HDYDNRTBSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-24(2,3)22(29)15-27-13-19-7-8-20(14-27)28(19)12-18(26-23(30)31-4)16-32-21-9-5-17(11-25)6-10-21/h5-6,9-10,18-20H,7-8,12-16H2,1-4H3,(H,26,30)/t18-,19?,20?/m0/s1.

What are the key properties of methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate?

methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate has a molecular weight of 442.56 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate is sourced from PubChem (CID 91060475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).