[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone

C16H22N2O4S — CID 66877893

IUPAC[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone
SMILESCCOC(SCC)C1CCCN1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4S/c1-3-22-16(23-4-2)14-10-7-11-17(14)15(19)12-8-5-6-9-13(12)18(20)21/h5-6,8-9,14,16H,3-4,7,10-11H2,1-2H3
InChIKeyDUKVXLDFKMYJAA-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.32
Rot. Bonds7

About [2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone

[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 66877893) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is [2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone
PubChem CID66877893
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone
SMILESCCOC(SCC)C1CCCN1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4S/c1-3-22-16(23-4-2)14-10-7-11-17(14)15(19)12-8-5-6-9-13(12)18(20)21/h5-6,8-9,14,16H,3-4,7,10-11H2,1-2H3
InChIKeyDUKVXLDFKMYJAA-UHFFFAOYSA-N
XLogP3.32
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone
CID 69058479
[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 67282754
[4-(7-bromoheptoxy)-5-methoxy-2-nitrophenyl]-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 77259395
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone
CID 102244894
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-[3-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypropoxy]-5-methoxy-2-nitrophenyl]methanone
CID 91119596
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 11112110
2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370258
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(methoxymethoxy)-5-methyl-2-nitrophenyl]methanone
CID 88530602
[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 116639176
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
(6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 91477519
ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 126624209

Frequently Asked Questions

What is the IUPAC name of [2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone (CID 66877893) is [2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone is CCOC(SCC)C1CCCN1C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is DUKVXLDFKMYJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-3-22-16(23-4-2)14-10-7-11-17(14)15(19)12-8-5-6-9-13(12)18(20)21/h5-6,8-9,14,16H,3-4,7,10-11H2,1-2H3.
What are the key properties of [2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone?
[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 338.43 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 66877893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).