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

C17H28N2O3 — CID 97026946

IUPAC1-[(3S,4R)-3-ethyl-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC[C@H]1CN(C(=O)C(C)C)CC[C@H]1NCc1ccc(CO)o1
InChIInChI=1S/C17H28N2O3/c1-4-13-10-19(17(21)12(2)3)8-7-16(13)18-9-14-5-6-15(11-20)22-14/h5-6,12-13,16,18,20H,4,7-11H2,1-3H3/t13-,16+/m0/s1
InChIKeyDSQLLZBVEGTICX-XJKSGUPXSA-N
MW308.42 g/mol
LogP2.14
Rot. Bonds6

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

1-[(3S,4R)-3-ethyl-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 97026946) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[(3S,4R)-3-ethyl-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-ethyl-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID97026946
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-[(3S,4R)-3-ethyl-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC[C@H]1CN(C(=O)C(C)C)CC[C@H]1NCc1ccc(CO)o1
InChIInChI=1S/C17H28N2O3/c1-4-13-10-19(17(21)12(2)3)8-7-16(13)18-9-14-5-6-15(11-20)22-14/h5-6,12-13,16,18,20H,4,7-11H2,1-3H3/t13-,16+/m0/s1
InChIKeyDSQLLZBVEGTICX-XJKSGUPXSA-N
XLogP2.14
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-ethyl-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S,4R)-3-ethyl-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidin-1-yl]-2-methylpropan-1-one (CID 97026946) is 1-[(3S,4R)-3-ethyl-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-ethyl-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-ethyl-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidin-1-yl]-2-methylpropan-1-one is CC[C@H]1CN(C(=O)C(C)C)CC[C@H]1NCc1ccc(CO)o1.
What is the InChIKey of 1-[(3S,4R)-3-ethyl-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is DSQLLZBVEGTICX-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-4-13-10-19(17(21)12(2)3)8-7-16(13)18-9-14-5-6-15(11-20)22-14/h5-6,12-13,16,18,20H,4,7-11H2,1-3H3/t13-,16+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-ethyl-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidin-1-yl]-2-methylpropan-1-one?
1-[(3S,4R)-3-ethyl-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 308.42 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-ethyl-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 97026946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).