(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate

C19H25N3O7S — CID 57056386

IUPAC(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@]1(C(=O)N(C)C)C[C@H](SC(C)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H25N3O7S/c1-13(23)30-16-9-19(12-28-4,17(24)20(2)3)21(10-16)18(25)29-11-14-5-7-15(8-6-14)22(26)27/h5-8,16H,9-12H2,1-4H3/t16-,19-/m0/s1
InChIKeyBWGHOLSYOIKTCM-LPHOPBHVSA-N
MW439.49 g/mol
LogP2.06
Rot. Bonds7

About (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 57056386) has the molecular formula C19H25N3O7S and a molecular weight of 439.49 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID57056386
Molecular FormulaC19H25N3O7S
Molecular Weight439.49 g/mol
Exact Mass439.14
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@]1(C(=O)N(C)C)C[C@H](SC(C)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H25N3O7S/c1-13(23)30-16-9-19(12-28-4,17(24)20(2)3)21(10-16)18(25)29-11-14-5-7-15(8-6-14)22(26)27/h5-8,16H,9-12H2,1-4H3/t16-,19-/m0/s1
InChIKeyBWGHOLSYOIKTCM-LPHOPBHVSA-N
XLogP2.06
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate
CID 175213833
(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-formylpyrrolidine-1-carboxylate
CID 18638815
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-cyanopyrrolidine-1-carboxylate
CID 57287687
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[bis(trideuteriomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71313007
(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 (2S,4S)-4-acetylsulfanyl-2-(4-oxoazetidin-2-yl)pyrrolidine-1-carboxylate
CID 57310820
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 101038046
2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate
CID 22846248
(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 (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(methoxymethyl)-5-(methylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57217995

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 57056386) is (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@]1(C(=O)N(C)C)C[C@H](SC(C)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is BWGHOLSYOIKTCM-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H25N3O7S/c1-13(23)30-16-9-19(12-28-4,17(24)20(2)3)21(10-16)18(25)29-11-14-5-7-15(8-6-14)22(26)27/h5-8,16H,9-12H2,1-4H3/t16-,19-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57056386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).