[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate

C16H19N2O6P — CID 166057793

About [(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate

[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate (PubChem CID 166057793) has the molecular formula C16H19N2O6P and a molecular weight of 366.31 g/mol. Its IUPAC name is [(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
• PubChem CID: 166057793
• Molecular Formula: C16H19N2O6P
• Molecular Weight: 366.31 g/mol
• Exact Mass: 366.10
• IUPAC Name: [(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
• SMILES: CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@H]1OP(=O)(O)O
• InChI: InChI=1S/C16H19N2O6P/c1-16(2)15(24-25(20,21)22)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)23-16/h5-6,8,14-15H,3-4,7H2,1-2H3,(H2,20,21,22)/t14-,15-/m1/s1
• InChIKey: JRUHOGHWZXTUMZ-HUUCEWRRSA-N
• XLogP: 1.87
• TPSA: 120.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.31
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate?

The IUPAC name of [(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate (CID 166057793) is [(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate?

The canonical SMILES for [(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate is CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@H]1OP(=O)(O)O.

What is the InChIKey of [(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate?

The InChIKey is JRUHOGHWZXTUMZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H19N2O6P/c1-16(2)15(24-25(20,21)22)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)23-16/h5-6,8,14-15H,3-4,7H2,1-2H3,(H2,20,21,22)/t14-,15-/m1/s1.

What are the key properties of [(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate?

[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate has a molecular weight of 366.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate is sourced from PubChem (CID 166057793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).