(2S)-1-methyl-2-[(3-nitro-5-phenylphenoxy)methyl]pyrrolidine

C18H20N2O3 — CID 134139125

IUPAC(2S)-1-methyl-2-[(3-nitro-5-phenylphenoxy)methyl]pyrrolidine
SMILESCN1CCC[C@H]1COc1cc(-c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O3/c1-19-9-5-8-16(19)13-23-18-11-15(10-17(12-18)20(21)22)14-6-3-2-4-7-14/h2-4,6-7,10-12,16H,5,8-9,13H2,1H3/t16-/m0/s1
InChIKeyHPYRFABEGFYNNH-INIZCTEOSA-N
MW312.37 g/mol
LogP3.73
Rot. Bonds5

About (2S)-1-methyl-2-[(3-nitro-5-phenylphenoxy)methyl]pyrrolidine

(2S)-1-methyl-2-[(3-nitro-5-phenylphenoxy)methyl]pyrrolidine (PubChem CID 134139125) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2S)-1-methyl-2-[(3-nitro-5-phenylphenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-1-methyl-2-[(3-nitro-5-phenylphenoxy)methyl]pyrrolidine
PubChem CID134139125
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(2S)-1-methyl-2-[(3-nitro-5-phenylphenoxy)methyl]pyrrolidine
SMILESCN1CCC[C@H]1COc1cc(-c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O3/c1-19-9-5-8-16(19)13-23-18-11-15(10-17(12-18)20(21)22)14-6-3-2-4-7-14/h2-4,6-7,10-12,16H,5,8-9,13H2,1H3/t16-/m0/s1
InChIKeyHPYRFABEGFYNNH-INIZCTEOSA-N
XLogP3.73
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.73
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-nitro-5-phenylphenoxy)methyl]pyrrolidine?
The IUPAC name of (2S)-1-methyl-2-[(3-nitro-5-phenylphenoxy)methyl]pyrrolidine (CID 134139125) is (2S)-1-methyl-2-[(3-nitro-5-phenylphenoxy)methyl]pyrrolidine.
What is the SMILES notation for (2S)-1-methyl-2-[(3-nitro-5-phenylphenoxy)methyl]pyrrolidine?
The canonical SMILES for (2S)-1-methyl-2-[(3-nitro-5-phenylphenoxy)methyl]pyrrolidine is CN1CCC[C@H]1COc1cc(-c2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-1-methyl-2-[(3-nitro-5-phenylphenoxy)methyl]pyrrolidine?
The InChIKey is HPYRFABEGFYNNH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-19-9-5-8-16(19)13-23-18-11-15(10-17(12-18)20(21)22)14-6-3-2-4-7-14/h2-4,6-7,10-12,16H,5,8-9,13H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-1-methyl-2-[(3-nitro-5-phenylphenoxy)methyl]pyrrolidine?
(2S)-1-methyl-2-[(3-nitro-5-phenylphenoxy)methyl]pyrrolidine has a molecular weight of 312.37 g/mol, XLogP of 3.73, 5 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-nitro-5-phenylphenoxy)methyl]pyrrolidine is sourced from PubChem (CID 134139125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).