(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate

C18H20N4O7S — CID 57211123

IUPAC(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@H]1C[C@@H](Cn2cc(O)[nH]c2=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H20N4O7S/c1-11(23)30-15-6-14(7-20-9-16(24)19-17(20)25)21(8-15)18(26)29-10-12-2-4-13(5-3-12)22(27)28/h2-5,9,14-15,24H,6-8,10H2,1H3,(H,19,25)/t14-,15-/m0/s1
InChIKeyXYFBQXTYWOGAME-GJZGRUSLSA-N
MW436.45 g/mol
LogP1.85
Rot. Bonds6

About (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 57211123) has the molecular formula C18H20N4O7S and a molecular weight of 436.45 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID57211123
Molecular FormulaC18H20N4O7S
Molecular Weight436.45 g/mol
Exact Mass436.11
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@H]1C[C@@H](Cn2cc(O)[nH]c2=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H20N4O7S/c1-11(23)30-15-6-14(7-20-9-16(24)19-17(20)25)21(8-15)18(26)29-10-12-2-4-13(5-3-12)22(27)28/h2-5,9,14-15,24H,6-8,10H2,1H3,(H,19,25)/t14-,15-/m0/s1
InChIKeyXYFBQXTYWOGAME-GJZGRUSLSA-N
XLogP1.85
TPSA147.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.85
H-Bond Donors ≤ 52
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 (2R,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 56634587
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
CID 18641562
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(4-oxoazetidin-2-yl)pyrrolidine-1-carboxylate
CID 57310820
(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-acetylsulfanyl-2-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate
CID 22864776
(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate
CID 54165608
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[2-[(4-nitrophenyl)methoxycarbonylamino]ethoxymethyl]pyrrolidine-1-carboxylate
CID 57041719
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[bis(trideuteriomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71313007
(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
CID 134695382
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
CID 98044946
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
CID 44593771

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate (CID 57211123) is (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate is CC(=O)S[C@H]1C[C@@H](Cn2cc(O)[nH]c2=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is XYFBQXTYWOGAME-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H20N4O7S/c1-11(23)30-15-6-14(7-20-9-16(24)19-17(20)25)21(8-15)18(26)29-10-12-2-4-13(5-3-12)22(27)28/h2-5,9,14-15,24H,6-8,10H2,1H3,(H,19,25)/t14-,15-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 436.45 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57211123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).