(3R)-3-(butoxymethyl)-1-nitrosopyrrolidine

C9H18N2O2 — CID 89150614

IUPAC(3R)-3-(butoxymethyl)-1-nitrosopyrrolidine
SMILESCCCCOC[C@@H]1CCN(N=O)C1
InChIInChI=1S/C9H18N2O2/c1-2-3-6-13-8-9-4-5-11(7-9)10-12/h9H,2-8H2,1H3/t9-/m1/s1
InChIKeyHIGLVFJLQBULAH-SECBINFHSA-N
MW186.25 g/mol
LogP1.81
Rot. Bonds6

About (3R)-3-(butoxymethyl)-1-nitrosopyrrolidine

(3R)-3-(butoxymethyl)-1-nitrosopyrrolidine (PubChem CID 89150614) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3R)-3-(butoxymethyl)-1-nitrosopyrrolidine.

Molecular Properties

Compound Name(3R)-3-(butoxymethyl)-1-nitrosopyrrolidine
PubChem CID89150614
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name(3R)-3-(butoxymethyl)-1-nitrosopyrrolidine
SMILESCCCCOC[C@@H]1CCN(N=O)C1
InChIInChI=1S/C9H18N2O2/c1-2-3-6-13-8-9-4-5-11(7-9)10-12/h9H,2-8H2,1H3/t9-/m1/s1
InChIKeyHIGLVFJLQBULAH-SECBINFHSA-N
XLogP1.81
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze (3R)-3-(butoxymethyl)-1-nitrosopyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(butoxymethyl)-1-nitrosopyrrolidine?
The IUPAC name of (3R)-3-(butoxymethyl)-1-nitrosopyrrolidine (CID 89150614) is (3R)-3-(butoxymethyl)-1-nitrosopyrrolidine.
What is the SMILES notation for (3R)-3-(butoxymethyl)-1-nitrosopyrrolidine?
The canonical SMILES for (3R)-3-(butoxymethyl)-1-nitrosopyrrolidine is CCCCOC[C@@H]1CCN(N=O)C1.
What is the InChIKey of (3R)-3-(butoxymethyl)-1-nitrosopyrrolidine?
The InChIKey is HIGLVFJLQBULAH-SECBINFHSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-2-3-6-13-8-9-4-5-11(7-9)10-12/h9H,2-8H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-3-(butoxymethyl)-1-nitrosopyrrolidine?
(3R)-3-(butoxymethyl)-1-nitrosopyrrolidine has a molecular weight of 186.25 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(butoxymethyl)-1-nitrosopyrrolidine is sourced from PubChem (CID 89150614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).