(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C15H18N2O6S — CID 25055662

IUPAC(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@@H]1C[C@@H](CO)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H18N2O6S/c1-10(19)24-14-6-13(8-18)16(7-14)15(20)23-9-11-2-4-12(5-3-11)17(21)22/h2-5,13-14,18H,6-9H2,1H3/t13-,14+/m0/s1
InChIKeyISMJAKHUEXVPIA-UONOGXRCSA-N
MW354.38 g/mol
LogP1.95
Rot. Bonds5

About (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 25055662) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID25055662
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@@H]1C[C@@H](CO)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H18N2O6S/c1-10(19)24-14-6-13(8-18)16(7-14)15(20)23-9-11-2-4-12(5-3-11)17(21)22/h2-5,13-14,18H,6-9H2,1H3/t13-,14+/m0/s1
InChIKeyISMJAKHUEXVPIA-UONOGXRCSA-N
XLogP1.95
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 25055662) is (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(=O)S[C@@H]1C[C@@H](CO)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ISMJAKHUEXVPIA-UONOGXRCSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-10(19)24-14-6-13(8-18)16(7-14)15(20)23-9-11-2-4-12(5-3-11)17(21)22/h2-5,13-14,18H,6-9H2,1H3/t13-,14+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 354.38 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 25055662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).