(2S)-2-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one

C18H29N3O3 — CID 97159027

IUPAC(2S)-2-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCCCC1)N1CCN(Cc2ccc(CO)o2)CC1
InChIInChI=1S/C18H29N3O3/c1-15(18(23)21-7-3-2-4-8-21)20-11-9-19(10-12-20)13-16-5-6-17(14-22)24-16/h5-6,15,22H,2-4,7-14H2,1H3/t15-/m0/s1
InChIKeyVEFNXYXRWGQYPI-HNNXBMFYSA-N
MW335.45 g/mol
LogP1.29
Rot. Bonds5

About (2S)-2-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one

(2S)-2-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 97159027) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2S)-2-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID97159027
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name(2S)-2-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCCCC1)N1CCN(Cc2ccc(CO)o2)CC1
InChIInChI=1S/C18H29N3O3/c1-15(18(23)21-7-3-2-4-8-21)20-11-9-19(10-12-20)13-16-5-6-17(14-22)24-16/h5-6,15,22H,2-4,7-14H2,1H3/t15-/m0/s1
InChIKeyVEFNXYXRWGQYPI-HNNXBMFYSA-N
XLogP1.29
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (CID 97159027) is (2S)-2-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one is C[C@@H](C(=O)N1CCCCC1)N1CCN(Cc2ccc(CO)o2)CC1.
What is the InChIKey of (2S)-2-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is VEFNXYXRWGQYPI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-15(18(23)21-7-3-2-4-8-21)20-11-9-19(10-12-20)13-16-5-6-17(14-22)24-16/h5-6,15,22H,2-4,7-14H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
(2S)-2-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 335.45 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 97159027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).