(3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine

C13H17ClN2O3 — CID 118128480

IUPAC(3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine
SMILESCOCCN1C[C@@H]([N+](=O)[O-])[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H17ClN2O3/c1-19-7-6-15-8-12(13(9-15)16(17)18)10-2-4-11(14)5-3-10/h2-5,12-13H,6-9H2,1H3/t12-,13+/m0/s1
InChIKeyPDIBCWHTVSRHEN-QWHCGFSZSA-N
MW284.74 g/mol
LogP2.03
Rot. Bonds5

About (3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine

(3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine (PubChem CID 118128480) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is (3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine.

Molecular Properties

Compound Name(3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine
PubChem CID118128480
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name(3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine
SMILESCOCCN1C[C@@H]([N+](=O)[O-])[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H17ClN2O3/c1-19-7-6-15-8-12(13(9-15)16(17)18)10-2-4-11(14)5-3-10/h2-5,12-13H,6-9H2,1H3/t12-,13+/m0/s1
InChIKeyPDIBCWHTVSRHEN-QWHCGFSZSA-N
XLogP2.03
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.03
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 (3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine?
The IUPAC name of (3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine (CID 118128480) is (3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine.
What is the SMILES notation for (3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine?
The canonical SMILES for (3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine is COCCN1C[C@@H]([N+](=O)[O-])[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of (3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine?
The InChIKey is PDIBCWHTVSRHEN-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-19-7-6-15-8-12(13(9-15)16(17)18)10-2-4-11(14)5-3-10/h2-5,12-13H,6-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of (3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine?
(3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine has a molecular weight of 284.74 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine is sourced from PubChem (CID 118128480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).