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

C13H22N2O3 — CID 97006054

IUPAC[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone
SMILESCC(C)(C)C[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]1[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/t9-,10-,11-/m0/s1
InChIKeyAYMNEUZOXABTIE-DCAQKATOSA-N
MW254.33 g/mol
LogP2.08
Rot. Bonds3

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

[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone (PubChem CID 97006054) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone
PubChem CID97006054
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone
SMILESCC(C)(C)C[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]1[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/t9-,10-,11-/m0/s1
InChIKeyAYMNEUZOXABTIE-DCAQKATOSA-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'}

Analyze [(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone 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 [(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone?
The IUPAC name of [(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone (CID 97006054) is [(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone.
What is the SMILES notation for [(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone?
The canonical SMILES for [(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone is CC(C)(C)C[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]1[N+](=O)[O-].
What is the InChIKey of [(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone?
The InChIKey is AYMNEUZOXABTIE-DCAQKATOSA-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/t9-,10-,11-/m0/s1.
What are the key properties of [(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone?
[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-[(1S,2S)-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 [(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone is sourced from PubChem (CID 97006054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).