(2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile

C18H27N3O2 — CID 24853437

About (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 24853437) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile
• PubChem CID: 24853437
• Molecular Formula: C18H27N3O2
• Molecular Weight: 317.43 g/mol
• Exact Mass: 317.21
• IUPAC Name: (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile
• SMILES: CCOC12CC3CC(C1)C(NCC(=O)N1CCC[C@H]1C#N)(C3)C2
• InChI: InChI=1S/C18H27N3O2/c1-2-23-17-7-13-6-14(9-17)18(8-13,12-17)20-11-16(22)21-5-3-4-15(21)10-19/h13-15,20H,2-9,11-12H2,1H3/t13?,14?,15-,17?,18?/m0/s1
• InChIKey: QEOOQFHAQKFLFM-FMVYEHJMSA-N
• XLogP: 1.83
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.43
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile?

The IUPAC name of (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile (CID 24853437) is (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile is CCOC12CC3CC(C1)C(NCC(=O)N1CCC[C@H]1C#N)(C3)C2.

What is the InChIKey of (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile?

The InChIKey is QEOOQFHAQKFLFM-FMVYEHJMSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-2-23-17-7-13-6-14(9-17)18(8-13,12-17)20-11-16(22)21-5-3-4-15(21)10-19/h13-15,20H,2-9,11-12H2,1H3/t13?,14?,15-,17?,18?/m0/s1.

What are the key properties of (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile?

(2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 317.43 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(1-ethoxy-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 24853437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).