(1S,3aS,6aR)-1-methyl-2-morpholin-4-yl-6a-nitro-3a,4,5,6-tetrahydropentalen-1-ol

C13H20N2O4 — CID 134925154

IUPAC(1S,3aS,6aR)-1-methyl-2-morpholin-4-yl-6a-nitro-3a,4,5,6-tetrahydropentalen-1-ol
SMILESC[C@]1(O)C(N2CCOCC2)=C[C@@H]2CCC[C@@]21[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-12(16)11(14-5-7-19-8-6-14)9-10-3-2-4-13(10,12)15(17)18/h9-10,16H,2-8H2,1H3/t10-,12-,13+/m0/s1
InChIKeyJBVKCLJWZFANRE-WCFLWFBJSA-N
MW268.31 g/mol
LogP0.78
Rot. Bonds2

About (1S,3aS,6aR)-1-methyl-2-morpholin-4-yl-6a-nitro-3a,4,5,6-tetrahydropentalen-1-ol

(1S,3aS,6aR)-1-methyl-2-morpholin-4-yl-6a-nitro-3a,4,5,6-tetrahydropentalen-1-ol (PubChem CID 134925154) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1S,3aS,6aR)-1-methyl-2-morpholin-4-yl-6a-nitro-3a,4,5,6-tetrahydropentalen-1-ol.

Molecular Properties

Compound Name(1S,3aS,6aR)-1-methyl-2-morpholin-4-yl-6a-nitro-3a,4,5,6-tetrahydropentalen-1-ol
PubChem CID134925154
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(1S,3aS,6aR)-1-methyl-2-morpholin-4-yl-6a-nitro-3a,4,5,6-tetrahydropentalen-1-ol
SMILESC[C@]1(O)C(N2CCOCC2)=C[C@@H]2CCC[C@@]21[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-12(16)11(14-5-7-19-8-6-14)9-10-3-2-4-13(10,12)15(17)18/h9-10,16H,2-8H2,1H3/t10-,12-,13+/m0/s1
InChIKeyJBVKCLJWZFANRE-WCFLWFBJSA-N
XLogP0.78
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aR)-1-methyl-2-morpholin-4-yl-6a-nitro-3a,4,5,6-tetrahydropentalen-1-ol?
The IUPAC name of (1S,3aS,6aR)-1-methyl-2-morpholin-4-yl-6a-nitro-3a,4,5,6-tetrahydropentalen-1-ol (CID 134925154) is (1S,3aS,6aR)-1-methyl-2-morpholin-4-yl-6a-nitro-3a,4,5,6-tetrahydropentalen-1-ol.
What is the SMILES notation for (1S,3aS,6aR)-1-methyl-2-morpholin-4-yl-6a-nitro-3a,4,5,6-tetrahydropentalen-1-ol?
The canonical SMILES for (1S,3aS,6aR)-1-methyl-2-morpholin-4-yl-6a-nitro-3a,4,5,6-tetrahydropentalen-1-ol is C[C@]1(O)C(N2CCOCC2)=C[C@@H]2CCC[C@@]21[N+](=O)[O-].
What is the InChIKey of (1S,3aS,6aR)-1-methyl-2-morpholin-4-yl-6a-nitro-3a,4,5,6-tetrahydropentalen-1-ol?
The InChIKey is JBVKCLJWZFANRE-WCFLWFBJSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-12(16)11(14-5-7-19-8-6-14)9-10-3-2-4-13(10,12)15(17)18/h9-10,16H,2-8H2,1H3/t10-,12-,13+/m0/s1.
What are the key properties of (1S,3aS,6aR)-1-methyl-2-morpholin-4-yl-6a-nitro-3a,4,5,6-tetrahydropentalen-1-ol?
(1S,3aS,6aR)-1-methyl-2-morpholin-4-yl-6a-nitro-3a,4,5,6-tetrahydropentalen-1-ol has a molecular weight of 268.31 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aR)-1-methyl-2-morpholin-4-yl-6a-nitro-3a,4,5,6-tetrahydropentalen-1-ol is sourced from PubChem (CID 134925154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).