5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one

C14H17N3O2 — CID 115558920

IUPAC5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N1CC2CCCC2C1
InChIInChI=1S/C14H17N3O2/c15-10-4-13-11(16-14(18)19-13)5-12(10)17-6-8-2-1-3-9(8)7-17/h4-5,8-9H,1-3,6-7,15H2,(H,16,18)
InChIKeySQIIQHXQDMTRCV-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.94
Rot. Bonds1

About 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one

5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one (PubChem CID 115558920) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one
PubChem CID115558920
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N1CC2CCCC2C1
InChIInChI=1S/C14H17N3O2/c15-10-4-13-11(16-14(18)19-13)5-12(10)17-6-8-2-1-3-9(8)7-17/h4-5,8-9H,1-3,6-7,15H2,(H,16,18)
InChIKeySQIIQHXQDMTRCV-UHFFFAOYSA-N
XLogP1.94
TPSA75.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-amino-5-(3-hydroxypiperidin-1-yl)-3H-1,3-benzoxazol-2-one
CID 113307377
6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one
CID 115425570
6-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-3H-1,3-benzoxazol-2-one
CID 113307400
6-amino-5-(2,5-dimethylmorpholin-4-yl)-3H-1,3-benzoxazol-2-one
CID 115425193
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-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one
CID 115425538
6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one
CID 115425828
6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one
CID 107213926
6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115425161
6-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 115425554
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
6-amino-5-[[2-(hydroxymethyl)cyclopentyl]amino]-3H-1,3-benzoxazol-2-one
CID 106359006

Frequently Asked Questions

What is the IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one (CID 115558920) is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1N1CC2CCCC2C1.
What is the InChIKey of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one?
The InChIKey is SQIIQHXQDMTRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c15-10-4-13-11(16-14(18)19-13)5-12(10)17-6-8-2-1-3-9(8)7-17/h4-5,8-9H,1-3,6-7,15H2,(H,16,18).
What are the key properties of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one?
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one has a molecular weight of 259.31 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-amino-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115558920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).