[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone

C17H24N2O6S — CID 69058479

IUPAC[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone
SMILESCCOC(SCC)[C@@H]1CCCN1C(=O)c1ccc(O)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O6S/c1-4-25-17(26-5-2)12-7-6-10-18(12)16(21)11-8-9-13(20)15(24-3)14(11)19(22)23/h8-9,12,17,20H,4-7,10H2,1-3H3/t12-,17?/m0/s1
InChIKeyURQQHLYBAQDHRC-WHUIICBVSA-N
MW384.45 g/mol
LogP3.03
Rot. Bonds8

About [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone

[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone (PubChem CID 69058479) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone
PubChem CID69058479
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone
SMILESCCOC(SCC)[C@@H]1CCCN1C(=O)c1ccc(O)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O6S/c1-4-25-17(26-5-2)12-7-6-10-18(12)16(21)11-8-9-13(20)15(24-3)14(11)19(22)23/h8-9,12,17,20H,4-7,10H2,1-3H3/t12-,17?/m0/s1
InChIKeyURQQHLYBAQDHRC-WHUIICBVSA-N
XLogP3.03
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 66877893
[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-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone
CID 91032650
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(methoxymethoxy)-5-methyl-2-nitrophenyl]methanone
CID 88530602
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 11112110
(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
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone
CID 88556317
4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 10505106
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(5-bromopentoxy)-5-methoxy-2-nitrophenyl]methanone
CID 46901957

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone?
The IUPAC name of [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone (CID 69058479) is [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone.
What is the SMILES notation for [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone?
The canonical SMILES for [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone is CCOC(SCC)[C@@H]1CCCN1C(=O)c1ccc(O)c(OC)c1[N+](=O)[O-].
What is the InChIKey of [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone?
The InChIKey is URQQHLYBAQDHRC-WHUIICBVSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-4-25-17(26-5-2)12-7-6-10-18(12)16(21)11-8-9-13(20)15(24-3)14(11)19(22)23/h8-9,12,17,20H,4-7,10H2,1-3H3/t12-,17?/m0/s1.
What are the key properties of [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone?
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone has a molecular weight of 384.45 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 69058479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).