3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine

C16H24N2O4 — CID 145385435

IUPAC3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine
SMILESCOc1ccc([N+](=O)[O-])cc1OC(C)CCC1(C)CCNC1
InChIInChI=1S/C16H24N2O4/c1-12(6-7-16(2)8-9-17-11-16)22-15-10-13(18(19)20)4-5-14(15)21-3/h4-5,10,12,17H,6-9,11H2,1-3H3
InChIKeyOVZRUQJKUTZCID-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.15
Rot. Bonds7

About 3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine

3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine (PubChem CID 145385435) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine.

Molecular Properties

Compound Name3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine
PubChem CID145385435
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine
SMILESCOc1ccc([N+](=O)[O-])cc1OC(C)CCC1(C)CCNC1
InChIInChI=1S/C16H24N2O4/c1-12(6-7-16(2)8-9-17-11-16)22-15-10-13(18(19)20)4-5-14(15)21-3/h4-5,10,12,17H,6-9,11H2,1-3H3
InChIKeyOVZRUQJKUTZCID-UHFFFAOYSA-N
XLogP3.15
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
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

4-(2-methoxy-5-nitrophenoxy)pentanoic acid
CID 62213612
1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene
CID 70163100
2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene
CID 174987281
(2R)-2-(2-methoxy-5-nitrophenoxy)propanenitrile
CID 8946929
3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63140525
2-(2-methoxy-4-nitrophenoxy)-N-methylpropan-1-amine
CID 106840021
3-(2-methoxy-4-nitrophenoxy)butanenitrile
CID 114997056
2-[1-(2-methoxy-5-nitrophenoxy)ethyl]pyrrolidine
CID 67692652
2-methoxy-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 43717772
1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene
CID 9356044
2-methoxy-N-(4-methylpiperidin-4-yl)-4-nitrobenzamide
CID 114696408
4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 63129673

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine?
The IUPAC name of 3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine (CID 145385435) is 3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine.
What is the SMILES notation for 3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine?
The canonical SMILES for 3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine is COc1ccc([N+](=O)[O-])cc1OC(C)CCC1(C)CCNC1.
What is the InChIKey of 3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine?
The InChIKey is OVZRUQJKUTZCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-12(6-7-16(2)8-9-17-11-16)22-15-10-13(18(19)20)4-5-14(15)21-3/h4-5,10,12,17H,6-9,11H2,1-3H3.
What are the key properties of 3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine?
3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine has a molecular weight of 308.38 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine is sourced from PubChem (CID 145385435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).