3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one

C19H26N3O3+ — CID 9120126

IUPAC3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2o1)N1CC[NH+](C[C@H]2CCCO2)CC1
InChIInChI=1S/C19H25N3O3/c23-19(8-7-18-20-16-5-1-2-6-17(16)25-18)22-11-9-21(10-12-22)14-15-4-3-13-24-15/h1-2,5-6,15H,3-4,7-14H2/p+1/t15-/m1/s1
InChIKeyQICKFCVULDDNNX-OAHLLOKOSA-O
MW344.44 g/mol
LogP0.67
Rot. Bonds5

About 3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one

3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one (PubChem CID 9120126) has the molecular formula C19H26N3O3+ and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one
PubChem CID9120126
Molecular FormulaC19H26N3O3+
Molecular Weight344.44 g/mol
Exact Mass344.20
IUPAC Name3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2o1)N1CC[NH+](C[C@H]2CCCO2)CC1
InChIInChI=1S/C19H25N3O3/c23-19(8-7-18-20-16-5-1-2-6-17(16)25-18)22-11-9-21(10-12-22)14-15-4-3-13-24-15/h1-2,5-6,15H,3-4,7-14H2/p+1/t15-/m1/s1
InChIKeyQICKFCVULDDNNX-OAHLLOKOSA-O
XLogP0.67
TPSA60.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propan-1-one
CID 9120127
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94123933
1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168309
(3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120980151
[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone
CID 9348366
1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 9463990
3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95320900
1H-indazol-3-yl-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone
CID 9463048
3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9428258
1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one
CID 9463067
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 71975296

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one (CID 9120126) is 3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one is O=C(CCc1nc2ccccc2o1)N1CC[NH+](C[C@H]2CCCO2)CC1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one?
The InChIKey is QICKFCVULDDNNX-OAHLLOKOSA-O. The full InChI is InChI=1S/C19H25N3O3/c23-19(8-7-18-20-16-5-1-2-6-17(16)25-18)22-11-9-21(10-12-22)14-15-4-3-13-24-15/h1-2,5-6,15H,3-4,7-14H2/p+1/t15-/m1/s1.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one?
3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one has a molecular weight of 344.44 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one is sourced from PubChem (CID 9120126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).