1-[[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol

C16H26N2O3 — CID 72863464

IUPAC1-[[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol
SMILESOC[C@H]1CN(Cc2ccoc2)C[C@H]1CN1CCC(O)CC1
InChIInChI=1S/C16H26N2O3/c19-11-15-10-18(7-13-3-6-21-12-13)9-14(15)8-17-4-1-16(20)2-5-17/h3,6,12,14-16,19-20H,1-2,4-5,7-11H2/t14-,15-/m1/s1
InChIKeyXPJYILLOGQVXLT-HUUCEWRRSA-N
MW294.39 g/mol
LogP0.78
Rot. Bonds5

About 1-[[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol

1-[[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol (PubChem CID 72863464) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-[[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol
PubChem CID72863464
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-[[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol
SMILESOC[C@H]1CN(Cc2ccoc2)C[C@H]1CN1CCC(O)CC1
InChIInChI=1S/C16H26N2O3/c19-11-15-10-18(7-13-3-6-21-12-13)9-14(15)8-17-4-1-16(20)2-5-17/h3,6,12,14-16,19-20H,1-2,4-5,7-11H2/t14-,15-/m1/s1
InChIKeyXPJYILLOGQVXLT-HUUCEWRRSA-N
XLogP0.78
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol (CID 72863464) is 1-[[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol is OC[C@H]1CN(Cc2ccoc2)C[C@H]1CN1CCC(O)CC1.
What is the InChIKey of 1-[[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
The InChIKey is XPJYILLOGQVXLT-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H26N2O3/c19-11-15-10-18(7-13-3-6-21-12-13)9-14(15)8-17-4-1-16(20)2-5-17/h3,6,12,14-16,19-20H,1-2,4-5,7-11H2/t14-,15-/m1/s1.
What are the key properties of 1-[[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
1-[[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol has a molecular weight of 294.39 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 72863464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).