(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate

C14H17N3O5S2 — CID 19990919

IUPAC(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
SMILESNC(=O)CSC1CC(S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O5S2/c15-12(18)8-24-13-5-11(23)6-16(13)14(19)22-7-9-1-3-10(4-2-9)17(20)21/h1-4,11,13,23H,5-8H2,(H2,15,18)
InChIKeyPQRJRNJACGYATF-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.78
Rot. Bonds6

About (4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 19990919) has the molecular formula C14H17N3O5S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID19990919
Molecular FormulaC14H17N3O5S2
Molecular Weight371.44 g/mol
Exact Mass371.06
IUPAC Name(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
SMILESNC(=O)CSC1CC(S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O5S2/c15-12(18)8-24-13-5-11(23)6-16(13)14(19)22-7-9-1-3-10(4-2-9)17(20)21/h1-4,11,13,23H,5-8H2,(H2,15,18)
InChIKeyPQRJRNJACGYATF-UHFFFAOYSA-N
XLogP1.78
TPSA115.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate (CID 19990919) is (4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate is NC(=O)CSC1CC(S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is PQRJRNJACGYATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S2/c15-12(18)8-24-13-5-11(23)6-16(13)14(19)22-7-9-1-3-10(4-2-9)17(20)21/h1-4,11,13,23H,5-8H2,(H2,15,18).
What are the key properties of (4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 19990919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).