(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]pyrrolidine-1-carboxylate

C17H22N4O7S2 — CID 57087816

IUPAC(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@H]1CC(=CNN(C)S(C)(=O)=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H22N4O7S2/c1-12(22)29-16-8-15(9-18-19(2)30(3,26)27)20(10-16)17(23)28-11-13-4-6-14(7-5-13)21(24)25/h4-7,9,16,18H,8,10-11H2,1-3H3/t16-/m0/s1
InChIKeyIYALQKBPNMPWEC-INIZCTEOSA-N
MW458.52 g/mol
LogP1.82
Rot. Bonds7

About (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]pyrrolidine-1-carboxylate (PubChem CID 57087816) has the molecular formula C17H22N4O7S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]pyrrolidine-1-carboxylate
PubChem CID57087816
Molecular FormulaC17H22N4O7S2
Molecular Weight458.52 g/mol
Exact Mass458.09
IUPAC Name(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@H]1CC(=CNN(C)S(C)(=O)=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H22N4O7S2/c1-12(22)29-16-8-15(9-18-19(2)30(3,26)27)20(10-16)17(23)28-11-13-4-6-14(7-5-13)21(24)25/h4-7,9,16,18H,8,10-11H2,1-3H3/t16-/m0/s1
InChIKeyIYALQKBPNMPWEC-INIZCTEOSA-N
XLogP1.82
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.82
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

(4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57240821
(4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate
CID 139683435
(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 (2R,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 56634587
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 57056386
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]pyrrolidine-1-carboxylate (CID 57087816) is (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]pyrrolidine-1-carboxylate is CC(=O)S[C@H]1CC(=CNN(C)S(C)(=O)=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]pyrrolidine-1-carboxylate?
The InChIKey is IYALQKBPNMPWEC-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N4O7S2/c1-12(22)29-16-8-15(9-18-19(2)30(3,26)27)20(10-16)17(23)28-11-13-4-6-14(7-5-13)21(24)25/h4-7,9,16,18H,8,10-11H2,1-3H3/t16-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]pyrrolidine-1-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57087816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).