(3R)-N-[1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboximidate

C31H34ClFN3O3- — CID 144840075

About (3R)-N-[1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboximidate

(3R)-N-[1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboximidate (PubChem CID 144840075) has the molecular formula C31H34ClFN3O3- and a molecular weight of 551.08 g/mol. Its IUPAC name is (3R)-N-[1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboximidate.

Molecular Properties

• Compound Name: (3R)-N-[1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboximidate
• PubChem CID: 144840075
• Molecular Formula: C31H34ClFN3O3-
• Molecular Weight: 551.08 g/mol
• Exact Mass: 550.23
• IUPAC Name: (3R)-N-[1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboximidate
• SMILES: [O-]/C(=N\C(Cc1ccc(OC2COC2)c(Cl)c1)CN1CCCC1)[C@@H]1CCN(c2ccc3cc(F)ccc3c2)C1
• InChI: InChI=1S/C31H35ClFN3O3/c32-29-14-21(3-8-30(29)39-28-19-38-20-28)13-26(18-35-10-1-2-11-35)34-31(37)24-9-12-36(17-24)27-7-5-22-15-25(33)6-4-23(22)16-27/h3-8,14-16,24,26,28H,1-2,9-13,17-20H2,(H,34,37)/p-1/t24-,26?/m1/s1
• InChIKey: FYTUXPNGWOQPGQ-RMVMEJTISA-M
• XLogP: 4.70
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.08
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboximidate?

The IUPAC name of (3R)-N-[1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboximidate (CID 144840075) is (3R)-N-[1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboximidate.

What is the SMILES notation for (3R)-N-[1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboximidate?

The canonical SMILES for (3R)-N-[1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboximidate is [O-]/C(=N\C(Cc1ccc(OC2COC2)c(Cl)c1)CN1CCCC1)[C@@H]1CCN(c2ccc3cc(F)ccc3c2)C1.

What is the InChIKey of (3R)-N-[1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboximidate?

The InChIKey is FYTUXPNGWOQPGQ-RMVMEJTISA-M. The full InChI is InChI=1S/C31H35ClFN3O3/c32-29-14-21(3-8-30(29)39-28-19-38-20-28)13-26(18-35-10-1-2-11-35)34-31(37)24-9-12-36(17-24)27-7-5-22-15-25(33)6-4-23(22)16-27/h3-8,14-16,24,26,28H,1-2,9-13,17-20H2,(H,34,37)/p-1/t24-,26?/m1/s1.

What are the key properties of (3R)-N-[1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboximidate?

(3R)-N-[1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboximidate has a molecular weight of 551.08 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboximidate is sourced from PubChem (CID 144840075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).