tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate

C30H32N2O5 — CID 11081625

About tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 11081625) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate
• PubChem CID: 11081625
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate
• SMILES: COC(=O)[C@@H](Cc1ccc2ccc(C#N)cc2c1)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1
• InChI: InChI=1S/C30H32N2O5/c1-30(2,3)37-29(34)32-14-13-26(19-32)36-25-11-9-23(10-12-25)27(28(33)35-4)17-20-5-7-22-8-6-21(18-31)16-24(22)15-20/h5-12,15-16,26-27H,13-14,17,19H2,1-4H3/t26-,27-/m0/s1
• InChIKey: JIAKICIICFOJSM-SVBPBHIXSA-N
• XLogP: 5.60
• TPSA: 88.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate (CID 11081625) is tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate is COC(=O)[C@@H](Cc1ccc2ccc(C#N)cc2c1)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1.

What is the InChIKey of tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate?

The InChIKey is JIAKICIICFOJSM-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-30(2,3)37-29(34)32-14-13-26(19-32)36-25-11-9-23(10-12-25)27(28(33)35-4)17-20-5-7-22-8-6-21(18-31)16-24(22)15-20/h5-12,15-16,26-27H,13-14,17,19H2,1-4H3/t26-,27-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11081625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).