1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole

C16H21N3O3 — CID 98291452

IUPAC1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
SMILESCCOc1cccc(N2CC[C@H](N3CC=CC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O3/c1-2-22-15-7-5-6-14(16(15)19(20)21)18-11-8-13(12-18)17-9-3-4-10-17/h3-7,13H,2,8-12H2,1H3/t13-/m0/s1
InChIKeyIJDJGKWIYCSNNY-ZDUSSCGKSA-N
MW303.36 g/mol
LogP2.44
Rot. Bonds5

About 1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole

1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole (PubChem CID 98291452) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
PubChem CID98291452
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
SMILESCCOc1cccc(N2CC[C@H](N3CC=CC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O3/c1-2-22-15-7-5-6-14(16(15)19(20)21)18-11-8-13(12-18)17-9-3-4-10-17/h3-7,13H,2,8-12H2,1H3/t13-/m0/s1
InChIKeyIJDJGKWIYCSNNY-ZDUSSCGKSA-N
XLogP2.44
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol
CID 113423410
(3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976212
1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one
CID 84600030
1-(3-ethoxy-2-nitrophenyl)-N-phenylpiperidin-4-amine
CID 133468927
4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one
CID 91648240
(3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol
CID 107225458
(3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine
CID 104976168
4-(3-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)morpholine
CID 75521043
1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 99790458
[3-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133438012
4-[1-(3-fluoro-2-nitrophenyl)pyrrolidin-3-yl]morpholine
CID 63171297
8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane
CID 75522955

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole?
The IUPAC name of 1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole (CID 98291452) is 1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole.
What is the SMILES notation for 1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole?
The canonical SMILES for 1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole is CCOc1cccc(N2CC[C@H](N3CC=CC3)C2)c1[N+](=O)[O-].
What is the InChIKey of 1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole?
The InChIKey is IJDJGKWIYCSNNY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-2-22-15-7-5-6-14(16(15)19(20)21)18-11-8-13(12-18)17-9-3-4-10-17/h3-7,13H,2,8-12H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole?
1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole has a molecular weight of 303.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole is sourced from PubChem (CID 98291452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).