(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C19H23N3O8S — CID 101038046

IUPAC(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@@H]1C[C@@H](C(=O)N2C[C@@H](O)[C@H](O)C2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H23N3O8S/c1-11(23)31-14-6-15(18(26)20-8-16(24)17(25)9-20)21(7-14)19(27)30-10-12-2-4-13(5-3-12)22(28)29/h2-5,14-17,24-25H,6-10H2,1H3/t14-,15+,16-,17-/m1/s1
InChIKeyCPTUHRYEQLCLRW-YYIAUSFCSA-N
MW453.47 g/mol
LogP0.52
Rot. Bonds5

About (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 101038046) has the molecular formula C19H23N3O8S and a molecular weight of 453.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID101038046
Molecular FormulaC19H23N3O8S
Molecular Weight453.47 g/mol
Exact Mass453.12
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@@H]1C[C@@H](C(=O)N2C[C@@H](O)[C@H](O)C2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H23N3O8S/c1-11(23)31-14-6-15(18(26)20-8-16(24)17(25)9-20)21(7-14)19(27)30-10-12-2-4-13(5-3-12)22(28)29/h2-5,14-17,24-25H,6-10H2,1H3/t14-,15+,16-,17-/m1/s1
InChIKeyCPTUHRYEQLCLRW-YYIAUSFCSA-N
XLogP0.52
TPSA150.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 50.52
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'}

Analyze (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142640268
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate
CID 139665065
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[bis(trideuteriomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71313007
(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 (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-(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-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10621384
2-O-[(4-methoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2S,5S)-5-acetylsulfanylpiperidine-1,2-dicarboxylate
CID 22846248

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 101038046) is (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(=O)S[C@@H]1C[C@@H](C(=O)N2C[C@@H](O)[C@H](O)C2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is CPTUHRYEQLCLRW-YYIAUSFCSA-N. The full InChI is InChI=1S/C19H23N3O8S/c1-11(23)31-14-6-15(18(26)20-8-16(24)17(25)9-20)21(7-14)19(27)30-10-12-2-4-13(5-3-12)22(28)29/h2-5,14-17,24-25H,6-10H2,1H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 453.47 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101038046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).