(3aR,4R,5R,6aS)-4-[(3R)-4-amino-3-nitrosobutyl]-5-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C11H17N3O4 — CID 161308300

IUPAC(3aR,4R,5R,6aS)-4-[(3R)-4-amino-3-nitrosobutyl]-5-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESNC[C@@H](CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1N=O)N=O
InChIInChI=1S/C11H17N3O4/c12-5-6(13-16)1-2-7-8-3-11(15)18-10(8)4-9(7)14-17/h6-10H,1-5,12H2/t6-,7-,8-,9-,10+/m1/s1
InChIKeyVIOAKIKULGJBSC-IGORNWKESA-N
MW255.27 g/mol
LogP0.95
Rot. Bonds6

About (3aR,4R,5R,6aS)-4-[(3R)-4-amino-3-nitrosobutyl]-5-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(3R)-4-amino-3-nitrosobutyl]-5-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 161308300) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(3R)-4-amino-3-nitrosobutyl]-5-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(3R)-4-amino-3-nitrosobutyl]-5-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID161308300
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name(3aR,4R,5R,6aS)-4-[(3R)-4-amino-3-nitrosobutyl]-5-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESNC[C@@H](CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1N=O)N=O
InChIInChI=1S/C11H17N3O4/c12-5-6(13-16)1-2-7-8-3-11(15)18-10(8)4-9(7)14-17/h6-10H,1-5,12H2/t6-,7-,8-,9-,10+/m1/s1
InChIKeyVIOAKIKULGJBSC-IGORNWKESA-N
XLogP0.95
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,4R,5R,6aS)-4-[(3R)-4-amino-3-nitrosobutyl]-5-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(3R)-4-amino-3-nitrosobutyl]-5-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(3R)-4-amino-3-nitrosobutyl]-5-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 161308300) is (3aR,4R,5R,6aS)-4-[(3R)-4-amino-3-nitrosobutyl]-5-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(3R)-4-amino-3-nitrosobutyl]-5-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(3R)-4-amino-3-nitrosobutyl]-5-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is NC[C@@H](CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1N=O)N=O.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(3R)-4-amino-3-nitrosobutyl]-5-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is VIOAKIKULGJBSC-IGORNWKESA-N. The full InChI is InChI=1S/C11H17N3O4/c12-5-6(13-16)1-2-7-8-3-11(15)18-10(8)4-9(7)14-17/h6-10H,1-5,12H2/t6-,7-,8-,9-,10+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(3R)-4-amino-3-nitrosobutyl]-5-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(3R)-4-amino-3-nitrosobutyl]-5-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 255.27 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(3R)-4-amino-3-nitrosobutyl]-5-nitroso-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 161308300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).