(3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C17H17FN2O3 — CID 14301324

About (3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 14301324) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is (3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

• Compound Name: (3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
• PubChem CID: 14301324
• Molecular Formula: C17H17FN2O3
• Molecular Weight: 316.33 g/mol
• Exact Mass: 316.12
• IUPAC Name: (3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
• SMILES: CC1(C)Oc2ccc(C#N)cc2[C@@H](NC2=C(F)C(=O)CC2)[C@@H]1O
• InChI: InChI=1S/C17H17FN2O3/c1-17(2)16(22)15(20-11-4-5-12(21)14(11)18)10-7-9(8-19)3-6-13(10)23-17/h3,6-7,15-16,20,22H,4-5H2,1-2H3/t15-,16+/m1/s1
• InChIKey: QXWQTZYZRKCDGD-CVEARBPZSA-N
• XLogP: 2.26
• TPSA: 82.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.33
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?

The IUPAC name of (3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 14301324) is (3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

What is the SMILES notation for (3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?

The canonical SMILES for (3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@@H](NC2=C(F)C(=O)CC2)[C@@H]1O.

What is the InChIKey of (3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?

The InChIKey is QXWQTZYZRKCDGD-CVEARBPZSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-17(2)16(22)15(20-11-4-5-12(21)14(11)18)10-7-9(8-19)3-6-13(10)23-17/h3,6-7,15-16,20,22H,4-5H2,1-2H3/t15-,16+/m1/s1.

What are the key properties of (3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?

(3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 316.33 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 14301324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).