6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one

C12H15N3O3 — CID 113307377

IUPAC6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N1CCCC(O)C1
InChIInChI=1S/C12H15N3O3/c13-8-4-11-9(14-12(17)18-11)5-10(8)15-3-1-2-7(16)6-15/h4-5,7,16H,1-3,6,13H2,(H,14,17)
InChIKeyFLZGTBVUPCOHLA-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.66
Rot. Bonds1

About 6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one

6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one (PubChem CID 113307377) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one
PubChem CID113307377
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N1CCCC(O)C1
InChIInChI=1S/C12H15N3O3/c13-8-4-11-9(14-12(17)18-11)5-10(8)15-3-1-2-7(16)6-15/h4-5,7,16H,1-3,6,13H2,(H,14,17)
InChIKeyFLZGTBVUPCOHLA-UHFFFAOYSA-N
XLogP0.66
TPSA95.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one
CID 115425570
6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one
CID 107213926
6-amino-5-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3H-1,3-benzoxazol-2-one
CID 115425820
6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one
CID 113307400
4-amino-3-(3-hydroxypiperidin-1-yl)benzoic acid
CID 82785315
6-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 115425554
6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one
CID 115425376
6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one
CID 115425828
1-(2-amino-5-bromophenyl)piperidin-3-ol
CID 65343065
6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one
CID 115425229
5-piperidin-1-yl-3H-1,3-benzoxazol-2-one
CID 23074043
2-[3-amino-4-(3-hydroxypiperidin-1-yl)phenyl]propanoic acid
CID 154132194

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one (CID 113307377) is 6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1N1CCCC(O)C1.
What is the InChIKey of 6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one?
The InChIKey is FLZGTBVUPCOHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-8-4-11-9(14-12(17)18-11)5-10(8)15-3-1-2-7(16)6-15/h4-5,7,16H,1-3,6,13H2,(H,14,17).
What are the key properties of 6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one?
6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one has a molecular weight of 249.27 g/mol, XLogP of 0.66, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 113307377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).