benzyl 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]piperidine-1-carboxylate

C25H29N3O4 — CID 1315569

About benzyl 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]piperidine-1-carboxylate

benzyl 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]piperidine-1-carboxylate (PubChem CID 1315569) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is benzyl 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]piperidine-1-carboxylate
• PubChem CID: 1315569
• Molecular Formula: C25H29N3O4
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.22
• IUPAC Name: benzyl 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]piperidine-1-carboxylate
• SMILES: CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2C1CCN(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C25H29N3O4/c1-25(2)12-19(29)22-20(13-25)32-23(27)18(14-26)21(22)17-8-10-28(11-9-17)24(30)31-15-16-6-4-3-5-7-16/h3-7,17,21H,8-13,15,27H2,1-2H3/t21-/m1/s1
• InChIKey: STZZDLOMENMGMS-OAQYLSRUSA-N
• XLogP: 4.02
• TPSA: 105.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]piperidine-1-carboxylate (CID 1315569) is benzyl 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]piperidine-1-carboxylate is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2C1CCN(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]piperidine-1-carboxylate?

The InChIKey is STZZDLOMENMGMS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-25(2)12-19(29)22-20(13-25)32-23(27)18(14-26)21(22)17-8-10-28(11-9-17)24(30)31-15-16-6-4-3-5-7-16/h3-7,17,21H,8-13,15,27H2,1-2H3/t21-/m1/s1.

What are the key properties of benzyl 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]piperidine-1-carboxylate?

benzyl 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]piperidine-1-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 1315569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).