6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one

C14H18N4O2 — CID 115425376

IUPAC6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NC1CCN2CCCC12
InChIInChI=1S/C14H18N4O2/c15-8-6-13-11(17-14(19)20-13)7-10(8)16-9-3-5-18-4-1-2-12(9)18/h6-7,9,12,16H,1-5,15H2,(H,17,19)
InChIKeyYWXNMLBKOUJQNV-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.35
Rot. Bonds2

About 6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one

6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one (PubChem CID 115425376) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one
PubChem CID115425376
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NC1CCN2CCCC12
InChIInChI=1S/C14H18N4O2/c15-8-6-13-11(17-14(19)20-13)7-10(8)16-9-3-5-18-4-1-2-12(9)18/h6-7,9,12,16H,1-5,15H2,(H,17,19)
InChIKeyYWXNMLBKOUJQNV-UHFFFAOYSA-N
XLogP1.35
TPSA87.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one (CID 115425376) is 6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1NC1CCN2CCCC12.
What is the InChIKey of 6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one?
The InChIKey is YWXNMLBKOUJQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c15-8-6-13-11(17-14(19)20-13)7-10(8)16-9-3-5-18-4-1-2-12(9)18/h6-7,9,12,16H,1-5,15H2,(H,17,19).
What are the key properties of 6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one?
6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one has a molecular weight of 274.32 g/mol, XLogP of 1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).