[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-nitrocyclopropyl)methanone

C13H22N2O3 — CID 49048366

IUPAC[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-nitrocyclopropyl)methanone
SMILESCC(C)(C)CC1CCCN1C(=O)C1CC1[N+](=O)[O-]
InChIInChI=1S/C13H22N2O3/c1-13(2,3)8-9-5-4-6-14(9)12(16)10-7-11(10)15(17)18/h9-11H,4-8H2,1-3H3
InChIKeyAYMNEUZOXABTIE-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.08
Rot. Bonds3

About [2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-nitrocyclopropyl)methanone

[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-nitrocyclopropyl)methanone (PubChem CID 49048366) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is [2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-nitrocyclopropyl)methanone.

Molecular Properties

Compound Name[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-nitrocyclopropyl)methanone
PubChem CID49048366
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-nitrocyclopropyl)methanone
SMILESCC(C)(C)CC1CCCN1C(=O)C1CC1[N+](=O)[O-]
InChIInChI=1S/C13H22N2O3/c1-13(2,3)8-9-5-4-6-14(9)12(16)10-7-11(10)15(17)18/h9-11H,4-8H2,1-3H3
InChIKeyAYMNEUZOXABTIE-UHFFFAOYSA-N
XLogP2.08
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-nitrocyclopropyl)methanone?
The IUPAC name of [2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-nitrocyclopropyl)methanone (CID 49048366) is [2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-nitrocyclopropyl)methanone.
What is the SMILES notation for [2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-nitrocyclopropyl)methanone?
The canonical SMILES for [2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-nitrocyclopropyl)methanone is CC(C)(C)CC1CCCN1C(=O)C1CC1[N+](=O)[O-].
What is the InChIKey of [2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-nitrocyclopropyl)methanone?
The InChIKey is AYMNEUZOXABTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)8-9-5-4-6-14(9)12(16)10-7-11(10)15(17)18/h9-11H,4-8H2,1-3H3.
What are the key properties of [2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-nitrocyclopropyl)methanone?
[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-nitrocyclopropyl)methanone has a molecular weight of 254.33 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-nitrocyclopropyl)methanone is sourced from PubChem (CID 49048366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).