(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-3-(3-hydroxypropoxy)pyrrolidin-2-one

C₁₉H₂₈N₄O₄ — CID 175504940

About (3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-3-(3-hydroxypropoxy)pyrrolidin-2-one

(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-3-(3-hydroxypropoxy)pyrrolidin-2-one (PubChem CID 175504940) has the molecular formula C₁₉H₂₈N₄O₄ and a molecular weight of 376.46 g/mol. Its IUPAC name is (3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-3-(3-hydroxypropoxy)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-3-(3-hydroxypropoxy)pyrrolidin-2-one
• PubChem CID: 175504940
• Molecular Formula: C₁₉H₂₈N₄O₄
• Molecular Weight: 376.46 g/mol
• Exact Mass: 376.21
• IUPAC Name: (3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-3-(3-hydroxypropoxy)pyrrolidin-2-one
• SMILES: O=C1[C@H](OCCCO)CCN1[C@@H]1CCN(c2ncc(C3CC3)cn2)C[C@H]1O
• InChI: InChI=1S/C19H28N4O4/c24-8-1-9-27-17-5-7-23(18(17)26)15-4-6-22(12-16(15)25)19-20-10-14(11-21-19)13-2-3-13/h10-11,13,15-17,24-25H,1-9,12H2/t15-,16-,17-/m1/s1
• InChIKey: GIMHFPQFTNDQEG-BRWVUGGUSA-N
• XLogP: 0.29
• TPSA: 99.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.46
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-3-(3-hydroxypropoxy)pyrrolidin-2-one?

The IUPAC name of (3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-3-(3-hydroxypropoxy)pyrrolidin-2-one (CID 175504940) is (3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-3-(3-hydroxypropoxy)pyrrolidin-2-one.

What is the SMILES notation for (3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-3-(3-hydroxypropoxy)pyrrolidin-2-one?

The canonical SMILES for (3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-3-(3-hydroxypropoxy)pyrrolidin-2-one is O=C1[C@H](OCCCO)CCN1[C@@H]1CCN(c2ncc(C3CC3)cn2)C[C@H]1O.

What is the InChIKey of (3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-3-(3-hydroxypropoxy)pyrrolidin-2-one?

The InChIKey is GIMHFPQFTNDQEG-BRWVUGGUSA-N. The full InChI is InChI=1S/C19H28N4O4/c24-8-1-9-27-17-5-7-23(18(17)26)15-4-6-22(12-16(15)25)19-20-10-14(11-21-19)13-2-3-13/h10-11,13,15-17,24-25H,1-9,12H2/t15-,16-,17-/m1/s1.

What are the key properties of (3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-3-(3-hydroxypropoxy)pyrrolidin-2-one?

(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-3-(3-hydroxypropoxy)pyrrolidin-2-one has a molecular weight of 376.46 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-3-(3-hydroxypropoxy)pyrrolidin-2-one is sourced from PubChem (CID 175504940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175504940 — identifiers, structure, computed properties (public domain)

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