2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one

C17H24N2O4 — CID 70732823

IUPAC2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2C[C@@H](CN3CCCC3)[C@@H](CO)C2)o1
InChIInChI=1S/C17H24N2O4/c1-12-6-15(21)7-16(23-12)17(22)19-9-13(14(10-19)11-20)8-18-4-2-3-5-18/h6-7,13-14,20H,2-5,8-11H2,1H3/t13-,14-/m1/s1
InChIKeyQVSKPBLUEXVIKV-ZIAGYGMSSA-N
MW320.39 g/mol
LogP0.72
Rot. Bonds4

About 2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one

2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one (PubChem CID 70732823) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
PubChem CID70732823
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2C[C@@H](CN3CCCC3)[C@@H](CO)C2)o1
InChIInChI=1S/C17H24N2O4/c1-12-6-15(21)7-16(23-12)17(22)19-9-13(14(10-19)11-20)8-18-4-2-3-5-18/h6-7,13-14,20H,2-5,8-11H2,1H3/t13-,14-/m1/s1
InChIKeyQVSKPBLUEXVIKV-ZIAGYGMSSA-N
XLogP0.72
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one?
The IUPAC name of 2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one (CID 70732823) is 2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one.
What is the SMILES notation for 2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one?
The canonical SMILES for 2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one is Cc1cc(=O)cc(C(=O)N2C[C@@H](CN3CCCC3)[C@@H](CO)C2)o1.
What is the InChIKey of 2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one?
The InChIKey is QVSKPBLUEXVIKV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12-6-15(21)7-16(23-12)17(22)19-9-13(14(10-19)11-20)8-18-4-2-3-5-18/h6-7,13-14,20H,2-5,8-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one?
2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one has a molecular weight of 320.39 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one is sourced from PubChem (CID 70732823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).