2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine

C17H20N2O3S — CID 86953318

IUPAC2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine
SMILESCc1ccc(C2CCCN2CCOc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C17H20N2O3S/c1-13-8-9-17(23-13)15-6-4-10-18(15)11-12-22-16-7-3-2-5-14(16)19(20)21/h2-3,5,7-9,15H,4,6,10-12H2,1H3
InChIKeyZHGLPAIJGZDAOZ-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.18
Rot. Bonds6

About 2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine

2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine (PubChem CID 86953318) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine
PubChem CID86953318
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine
SMILESCc1ccc(C2CCCN2CCOc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C17H20N2O3S/c1-13-8-9-17(23-13)15-6-4-10-18(15)11-12-22-16-7-3-2-5-14(16)19(20)21/h2-3,5,7-9,15H,4,6,10-12H2,1H3
InChIKeyZHGLPAIJGZDAOZ-UHFFFAOYSA-N
XLogP4.18
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-methyl-1-[2-(2-nitrophenoxy)ethyl]piperidin-3-amine
CID 119918903
(2S)-1-(2-methylsulfonylethyl)-2-(5-methylthiophen-2-yl)pyrrolidine
CID 95628123
2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole
CID 86953420
tert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate
CID 75519418
7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 86959240
1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119379852
N-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide
CID 87012607
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
1-amino-2-[2-(2-nitrophenoxy)ethyl]cyclopentane-1-carbonitrile
CID 79576014
(2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 98773201
4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
3-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 95628126

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine?
The IUPAC name of 2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine (CID 86953318) is 2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine.
What is the SMILES notation for 2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine?
The canonical SMILES for 2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine is Cc1ccc(C2CCCN2CCOc2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of 2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine?
The InChIKey is ZHGLPAIJGZDAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-13-8-9-17(23-13)15-6-4-10-18(15)11-12-22-16-7-3-2-5-14(16)19(20)21/h2-3,5,7-9,15H,4,6,10-12H2,1H3.
What are the key properties of 2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine?
2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine has a molecular weight of 332.43 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 86953318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).