(2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine

C13H18N2O2 — CID 23635021

IUPAC(2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine
SMILESC[C@@H]1CCCN1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O2/c1-11-3-2-9-14(11)10-8-12-4-6-13(7-5-12)15(16)17/h4-7,11H,2-3,8-10H2,1H3/t11-/m1/s1
InChIKeyPFZYNGPCNCRLFU-LLVKDONJSA-N
MW234.30 g/mol
LogP2.62
Rot. Bonds4

About (2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine

(2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine (PubChem CID 23635021) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine
PubChem CID23635021
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine
SMILESC[C@@H]1CCCN1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O2/c1-11-3-2-9-14(11)10-8-12-4-6-13(7-5-12)15(16)17/h4-7,11H,2-3,8-10H2,1H3/t11-/m1/s1
InChIKeyPFZYNGPCNCRLFU-LLVKDONJSA-N
XLogP2.62
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.62
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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Related Compounds

1,4-Dimethylamino-4-nitrostilbene
CID 5377793
N,N-Dimethyl-4-[(E)-2-nitroethenyl]aniline
CID 774089
1-nitro-4-[(E)-2-nitroethenyl]benzene
CID 5355016
4-Ethylnitrobenzene
CID 7480
Phenylpropylamine derivative 3
CID 46212857
(1S)-1-(4-Nitrophenyl)ethan-1-amine
CID 1268055
N,N-Diethyl-4-[(E)-2-nitroethenyl]aniline
CID 5375781
LY 97241
CID 175064
1-(4-Nitrophenethyl)pyrrolidine
CID 10536901
2-Methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 60509567
(4-Nitrophenyl)-pyrrolidin-1-ylmethanethione
CID 831466
N,N-Dimethyl-4-((1E)-2-nitro-1-propen-1-yl)benzenamine
CID 2060089

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine?
The IUPAC name of (2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine (CID 23635021) is (2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine.
What is the SMILES notation for (2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine?
The canonical SMILES for (2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine is C[C@@H]1CCCN1CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine?
The InChIKey is PFZYNGPCNCRLFU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-11-3-2-9-14(11)10-8-12-4-6-13(7-5-12)15(16)17/h4-7,11H,2-3,8-10H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine?
(2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine has a molecular weight of 234.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine is sourced from PubChem (CID 23635021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).