(2S)-1-methyl-2-[(3-nitrophenoxy)methyl]pyrrolidine

C12H16N2O3 — CID 10799794

IUPAC(2S)-1-methyl-2-[(3-nitrophenoxy)methyl]pyrrolidine
SMILESCN1CCC[C@H]1COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3/c1-13-7-3-5-11(13)9-17-12-6-2-4-10(8-12)14(15)16/h2,4,6,8,11H,3,5,7,9H2,1H3/t11-/m0/s1
InChIKeyZHZQMBCYDKNEHH-NSHDSACASA-N
MW236.27 g/mol
LogP2.07
Rot. Bonds4

About (2S)-1-methyl-2-[(3-nitrophenoxy)methyl]pyrrolidine

(2S)-1-methyl-2-[(3-nitrophenoxy)methyl]pyrrolidine (PubChem CID 10799794) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2S)-1-methyl-2-[(3-nitrophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-1-methyl-2-[(3-nitrophenoxy)methyl]pyrrolidine
PubChem CID10799794
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2S)-1-methyl-2-[(3-nitrophenoxy)methyl]pyrrolidine
SMILESCN1CCC[C@H]1COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3/c1-13-7-3-5-11(13)9-17-12-6-2-4-10(8-12)14(15)16/h2,4,6,8,11H,3,5,7,9H2,1H3/t11-/m0/s1
InChIKeyZHZQMBCYDKNEHH-NSHDSACASA-N
XLogP2.07
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S)-1-methyl-2-[(3-nitrophenoxy)methyl]pyrrolidine?
The IUPAC name of (2S)-1-methyl-2-[(3-nitrophenoxy)methyl]pyrrolidine (CID 10799794) is (2S)-1-methyl-2-[(3-nitrophenoxy)methyl]pyrrolidine.
What is the SMILES notation for (2S)-1-methyl-2-[(3-nitrophenoxy)methyl]pyrrolidine?
The canonical SMILES for (2S)-1-methyl-2-[(3-nitrophenoxy)methyl]pyrrolidine is CN1CCC[C@H]1COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-1-methyl-2-[(3-nitrophenoxy)methyl]pyrrolidine?
The InChIKey is ZHZQMBCYDKNEHH-NSHDSACASA-N. The full InChI is InChI=1S/C12H16N2O3/c1-13-7-3-5-11(13)9-17-12-6-2-4-10(8-12)14(15)16/h2,4,6,8,11H,3,5,7,9H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-1-methyl-2-[(3-nitrophenoxy)methyl]pyrrolidine?
(2S)-1-methyl-2-[(3-nitrophenoxy)methyl]pyrrolidine has a molecular weight of 236.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-2-[(3-nitrophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 10799794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).