3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine

C13H18N2O5S — CID 66974899

IUPAC3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine
SMILESCS(=O)(=O)C[C@H](Oc1ccc([N+](=O)[O-])cc1)C1CCNC1
InChIInChI=1S/C13H18N2O5S/c1-21(18,19)9-13(10-6-7-14-8-10)20-12-4-2-11(3-5-12)15(16)17/h2-5,10,13-14H,6-9H2,1H3/t10?,13-/m0/s1
InChIKeyBXJBGTDVFHDDHB-HQVZTVAUSA-N
MW314.36 g/mol
LogP1.00
Rot. Bonds6

About 3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine

3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine (PubChem CID 66974899) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine
PubChem CID66974899
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine
SMILESCS(=O)(=O)C[C@H](Oc1ccc([N+](=O)[O-])cc1)C1CCNC1
InChIInChI=1S/C13H18N2O5S/c1-21(18,19)9-13(10-6-7-14-8-10)20-12-4-2-11(3-5-12)15(16)17/h2-5,10,13-14H,6-9H2,1H3/t10?,13-/m0/s1
InChIKeyBXJBGTDVFHDDHB-HQVZTVAUSA-N
XLogP1.00
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine?
The IUPAC name of 3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine (CID 66974899) is 3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine.
What is the SMILES notation for 3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine?
The canonical SMILES for 3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine is CS(=O)(=O)C[C@H](Oc1ccc([N+](=O)[O-])cc1)C1CCNC1.
What is the InChIKey of 3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine?
The InChIKey is BXJBGTDVFHDDHB-HQVZTVAUSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-21(18,19)9-13(10-6-7-14-8-10)20-12-4-2-11(3-5-12)15(16)17/h2-5,10,13-14H,6-9H2,1H3/t10?,13-/m0/s1.
What are the key properties of 3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine?
3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine has a molecular weight of 314.36 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 66974899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).