3-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one

C17H23N3O5 — CID 47060803

IUPAC3-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one
SMILESCC(C)COC1CCN(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C17H23N3O5/c1-12(2)10-24-14-5-7-18(8-6-14)11-19-15-9-13(20(22)23)3-4-16(15)25-17(19)21/h3-4,9,12,14H,5-8,10-11H2,1-2H3
InChIKeyOWUXESFHPXRDKM-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.60
Rot. Bonds6

About 3-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one

3-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one (PubChem CID 47060803) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one
PubChem CID47060803
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name3-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one
SMILESCC(C)COC1CCN(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C17H23N3O5/c1-12(2)10-24-14-5-7-18(8-6-14)11-19-15-9-13(20(22)23)3-4-16(15)25-17(19)21/h3-4,9,12,14H,5-8,10-11H2,1-2H3
InChIKeyOWUXESFHPXRDKM-UHFFFAOYSA-N
XLogP2.60
TPSA90.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one (CID 47060803) is 3-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one is CC(C)COC1CCN(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)CC1.
What is the InChIKey of 3-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one?
The InChIKey is OWUXESFHPXRDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-12(2)10-24-14-5-7-18(8-6-14)11-19-15-9-13(20(22)23)3-4-16(15)25-17(19)21/h3-4,9,12,14H,5-8,10-11H2,1-2H3.
What are the key properties of 3-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one?
3-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one has a molecular weight of 349.39 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 47060803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).