(4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate

C16H18N4O7S — CID 139683435

IUPAC(4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate
SMILESCC(=O)SC1C/C(=N\OCC(N)=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H18N4O7S/c1-10(21)28-13-6-15(18-27-9-14(17)22)19(7-13)16(23)26-8-11-2-4-12(5-3-11)20(24)25/h2-5,13H,6-9H2,1H3,(H2,17,22)/b18-15+
InChIKeyPASUNPWIOKPGSM-OBGWFSINSA-N
MW410.41 g/mol
LogP1.40
Rot. Bonds7

About (4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate (PubChem CID 139683435) has the molecular formula C16H18N4O7S and a molecular weight of 410.41 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate
PubChem CID139683435
Molecular FormulaC16H18N4O7S
Molecular Weight410.41 g/mol
Exact Mass410.09
IUPAC Name(4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate
SMILESCC(=O)SC1C/C(=N\OCC(N)=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H18N4O7S/c1-10(21)28-13-6-15(18-27-9-14(17)22)19(7-13)16(23)26-8-11-2-4-12(5-3-11)20(24)25/h2-5,13H,6-9H2,1H3,(H2,17,22)/b18-15+
InChIKeyPASUNPWIOKPGSM-OBGWFSINSA-N
XLogP1.40
TPSA154.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate
CID 173348266
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-formylpyrrolidine-1-carboxylate
CID 18638815
(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]pyrrolidine-1-carboxylate
CID 57087816
(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate
CID 54165608
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-cyanopyrrolidine-1-carboxylate
CID 57287687
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 101038046
(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-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate
CID 18638812
2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate
CID 22846248
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10621384
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[bis(trideuteriomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71313007
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
CID 18641562

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate (CID 139683435) is (4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate is CC(=O)SC1C/C(=N\OCC(N)=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate?
The InChIKey is PASUNPWIOKPGSM-OBGWFSINSA-N. The full InChI is InChI=1S/C16H18N4O7S/c1-10(21)28-13-6-15(18-27-9-14(17)22)19(7-13)16(23)26-8-11-2-4-12(5-3-11)20(24)25/h2-5,13H,6-9H2,1H3,(H2,17,22)/b18-15+.
What are the key properties of (4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate has a molecular weight of 410.41 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2E)-4-acetylsulfanyl-2-(2-amino-2-oxoethoxy)iminopyrrolidine-1-carboxylate is sourced from PubChem (CID 139683435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).