(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate

C19H24IN3O6S2 — CID 18915352

IUPAC(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate
SMILESCC(=O)SC1CC(C(S)C(C)C(=O)NCI)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H24IN3O6S2/c1-11(18(25)21-10-20)17(30)16-7-15(31-12(2)24)8-22(16)19(26)29-9-13-3-5-14(6-4-13)23(27)28/h3-6,11,15-17,30H,7-10H2,1-2H3,(H,21,25)
InChIKeyFBNNZSYNHSLXKB-UHFFFAOYSA-N
MW581.45 g/mol
LogP3.40
Rot. Bonds8

About (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate (PubChem CID 18915352) has the molecular formula C19H24IN3O6S2 and a molecular weight of 581.45 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate
PubChem CID18915352
Molecular FormulaC19H24IN3O6S2
Molecular Weight581.45 g/mol
Exact Mass581.02
IUPAC Name(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate
SMILESCC(=O)SC1CC(C(S)C(C)C(=O)NCI)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H24IN3O6S2/c1-11(18(25)21-10-20)17(30)16-7-15(31-12(2)24)8-22(16)19(26)29-9-13-3-5-14(6-4-13)23(27)28/h3-6,11,15-17,30H,7-10H2,1-2H3,(H,21,25)
InChIKeyFBNNZSYNHSLXKB-UHFFFAOYSA-N
XLogP3.40
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 10674439
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[hydroxy-[1-[(4-nitrophenyl)methoxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 15459661
(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 (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate
CID 54165608
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate
CID 18638812
(4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate
CID 22864772
(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-(4-oxoazetidin-2-yl)pyrrolidine-1-carboxylate
CID 57310820
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
CID 18641562
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[bis(trideuteriomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71313007
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate
CID 139659186

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate (CID 18915352) is (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate is CC(=O)SC1CC(C(S)C(C)C(=O)NCI)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate?
The InChIKey is FBNNZSYNHSLXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24IN3O6S2/c1-11(18(25)21-10-20)17(30)16-7-15(31-12(2)24)8-22(16)19(26)29-9-13-3-5-14(6-4-13)23(27)28/h3-6,11,15-17,30H,7-10H2,1-2H3,(H,21,25).
What are the key properties of (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate has a molecular weight of 581.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 18915352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).