1-[(3R,4R)-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylpiperidin-1-yl]-2-methylpropan-1-one

C16H26N2O3 — CID 96513505

IUPAC1-[(3R,4R)-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylpiperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC[C@@H](NCc2ccc(CO)o2)[C@H](C)C1
InChIInChI=1S/C16H26N2O3/c1-11(2)16(20)18-7-6-15(12(3)9-18)17-8-13-4-5-14(10-19)21-13/h4-5,11-12,15,17,19H,6-10H2,1-3H3/t12-,15-/m1/s1
InChIKeyORIBFBLQBZZQGF-IUODEOHRSA-N
MW294.39 g/mol
LogP1.75
Rot. Bonds5

About 1-[(3R,4R)-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylpiperidin-1-yl]-2-methylpropan-1-one

1-[(3R,4R)-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylpiperidin-1-yl]-2-methylpropan-1-one (PubChem CID 96513505) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylpiperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylpiperidin-1-yl]-2-methylpropan-1-one
PubChem CID96513505
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-[(3R,4R)-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylpiperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC[C@@H](NCc2ccc(CO)o2)[C@H](C)C1
InChIInChI=1S/C16H26N2O3/c1-11(2)16(20)18-7-6-15(12(3)9-18)17-8-13-4-5-14(10-19)21-13/h4-5,11-12,15,17,19H,6-10H2,1-3H3/t12-,15-/m1/s1
InChIKeyORIBFBLQBZZQGF-IUODEOHRSA-N
XLogP1.75
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylpiperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylpiperidin-1-yl]-2-methylpropan-1-one (CID 96513505) is 1-[(3R,4R)-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylpiperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylpiperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylpiperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC[C@@H](NCc2ccc(CO)o2)[C@H](C)C1.
What is the InChIKey of 1-[(3R,4R)-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylpiperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is ORIBFBLQBZZQGF-IUODEOHRSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-11(2)16(20)18-7-6-15(12(3)9-18)17-8-13-4-5-14(10-19)21-13/h4-5,11-12,15,17,19H,6-10H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylpiperidin-1-yl]-2-methylpropan-1-one?
1-[(3R,4R)-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylpiperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 294.39 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylpiperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 96513505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).