9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one

C13H18N2O3S — CID 70840890

IUPAC9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one
SMILESO=C1OCCC12OCN=C(N[C@H]1C[C@@H]3CC[C@H]1C3)S2
InChIInChI=1S/C13H18N2O3S/c16-11-13(3-4-17-11)18-7-14-12(19-13)15-10-6-8-1-2-9(10)5-8/h8-10H,1-7H2,(H,14,15)/t8-,9+,10+,13?/m1/s1
InChIKeyIRNOZRINKFRESQ-GHCQTGNLSA-N
MW282.37 g/mol
LogP1.48
Rot. Bonds1

About 9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one

9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one (PubChem CID 70840890) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one.

Molecular Properties

Compound Name9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one
PubChem CID70840890
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one
SMILESO=C1OCCC12OCN=C(N[C@H]1C[C@@H]3CC[C@H]1C3)S2
InChIInChI=1S/C13H18N2O3S/c16-11-13(3-4-17-11)18-7-14-12(19-13)15-10-6-8-1-2-9(10)5-8/h8-10H,1-7H2,(H,14,15)/t8-,9+,10+,13?/m1/s1
InChIKeyIRNOZRINKFRESQ-GHCQTGNLSA-N
XLogP1.48
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one?
The IUPAC name of 9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one (CID 70840890) is 9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one.
What is the SMILES notation for 9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one?
The canonical SMILES for 9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one is O=C1OCCC12OCN=C(N[C@H]1C[C@@H]3CC[C@H]1C3)S2.
What is the InChIKey of 9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one?
The InChIKey is IRNOZRINKFRESQ-GHCQTGNLSA-N. The full InChI is InChI=1S/C13H18N2O3S/c16-11-13(3-4-17-11)18-7-14-12(19-13)15-10-6-8-1-2-9(10)5-8/h8-10H,1-7H2,(H,14,15)/t8-,9+,10+,13?/m1/s1.
What are the key properties of 9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one?
9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one has a molecular weight of 282.37 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one is sourced from PubChem (CID 70840890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).