(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate

C21H28N4O7S — CID 142640268

IUPAC(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(=O)SC1CC(C(=O)N2CCN(CCO)CC2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H28N4O7S/c1-15(27)33-18-12-19(20(28)23-8-6-22(7-9-23)10-11-26)24(13-18)21(29)32-14-16-2-4-17(5-3-16)25(30)31/h2-5,18-19,26H,6-14H2,1H3
InChIKeyJUPXNXQHDISUQA-UHFFFAOYSA-N
MW480.54 g/mol
LogP1.09
Rot. Bonds7

About (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 142640268) has the molecular formula C21H28N4O7S and a molecular weight of 480.54 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID142640268
Molecular FormulaC21H28N4O7S
Molecular Weight480.54 g/mol
Exact Mass480.17
IUPAC Name(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(=O)SC1CC(C(=O)N2CCN(CCO)CC2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H28N4O7S/c1-15(27)33-18-12-19(20(28)23-8-6-22(7-9-23)10-11-26)24(13-18)21(29)32-14-16-2-4-17(5-3-16)25(30)31/h2-5,18-19,26H,6-14H2,1H3
InChIKeyJUPXNXQHDISUQA-UHFFFAOYSA-N
XLogP1.09
TPSA133.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate
CID 139665065
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 101038046
(4-nitrophenyl)methyl (2S,4R)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 86752003
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[bis(trideuteriomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71313007
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-formylpyrrolidine-1-carboxylate
CID 18638815
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-cyanopyrrolidine-1-carboxylate
CID 57287687
(4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 86753701
(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate
CID 54165608
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
CID 18641562
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate
CID 18638812
prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 139709267
(4-nitrophenyl)methyl (2S,4S)-2-[4-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 86753699

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 142640268) is (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate is CC(=O)SC1CC(C(=O)N2CCN(CCO)CC2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is JUPXNXQHDISUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O7S/c1-15(27)33-18-12-19(20(28)23-8-6-22(7-9-23)10-11-26)24(13-18)21(29)32-14-16-2-4-17(5-3-16)25(30)31/h2-5,18-19,26H,6-14H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142640268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).