2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one

C18H26N2O4 — CID 72849591

IUPAC2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2C[C@H](CO)C[C@H](CN3CCCC3)C2)o1
InChIInChI=1S/C18H26N2O4/c1-13-6-16(22)8-17(24-13)18(23)20-10-14(7-15(11-20)12-21)9-19-4-2-3-5-19/h6,8,14-15,21H,2-5,7,9-12H2,1H3/t14-,15-/m1/s1
InChIKeyUQSRPBLFUTYIRT-HUUCEWRRSA-N
MW334.42 g/mol
LogP1.11
Rot. Bonds4

About 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one

2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one (PubChem CID 72849591) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one
PubChem CID72849591
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2C[C@H](CO)C[C@H](CN3CCCC3)C2)o1
InChIInChI=1S/C18H26N2O4/c1-13-6-16(22)8-17(24-13)18(23)20-10-14(7-15(11-20)12-21)9-19-4-2-3-5-19/h6,8,14-15,21H,2-5,7,9-12H2,1H3/t14-,15-/m1/s1
InChIKeyUQSRPBLFUTYIRT-HUUCEWRRSA-N
XLogP1.11
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one?
The IUPAC name of 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one (CID 72849591) is 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one.
What is the SMILES notation for 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one?
The canonical SMILES for 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one is Cc1cc(=O)cc(C(=O)N2C[C@H](CO)C[C@H](CN3CCCC3)C2)o1.
What is the InChIKey of 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one?
The InChIKey is UQSRPBLFUTYIRT-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13-6-16(22)8-17(24-13)18(23)20-10-14(7-15(11-20)12-21)9-19-4-2-3-5-19/h6,8,14-15,21H,2-5,7,9-12H2,1H3/t14-,15-/m1/s1.
What are the key properties of 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one?
2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one has a molecular weight of 334.42 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one is sourced from PubChem (CID 72849591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).