(4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate

C22H23N3O8S — CID 173348266

IUPAC(4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)CON=C2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H23N3O8S/c1-30-18-8-4-16(5-9-18)12-31-21(26)14-33-23-20-10-19(34)11-24(20)22(27)32-13-15-2-6-17(7-3-15)25(28)29/h2-9,19,34H,10-14H2,1H3/t19-/m0/s1
InChIKeyNBJLOGZGKFOLBM-IBGZPJMESA-N
MW489.51 g/mol
LogP3.32
Rot. Bonds9

About (4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 173348266) has the molecular formula C22H23N3O8S and a molecular weight of 489.51 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID173348266
Molecular FormulaC22H23N3O8S
Molecular Weight489.51 g/mol
Exact Mass489.12
IUPAC Name(4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)CON=C2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H23N3O8S/c1-30-18-8-4-16(5-9-18)12-31-21(26)14-33-23-20-10-19(34)11-24(20)22(27)32-13-15-2-6-17(7-3-15)25(28)29/h2-9,19,34H,10-14H2,1H3/t19-/m0/s1
InChIKeyNBJLOGZGKFOLBM-IBGZPJMESA-N
XLogP3.32
TPSA129.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate
CID 139683435
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1310146
2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate
CID 22846248
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
(4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 56973809
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 70276005
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
methyl 2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]imino-3-trimethylsilyloxybut-3-enoate
CID 54366928

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate (CID 173348266) is (4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate is COc1ccc(COC(=O)CON=C2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is NBJLOGZGKFOLBM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O8S/c1-30-18-8-4-16(5-9-18)12-31-21(26)14-33-23-20-10-19(34)11-24(20)22(27)32-13-15-2-6-17(7-3-15)25(28)29/h2-9,19,34H,10-14H2,1H3/t19-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 489.51 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 173348266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).