(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate

C18H19N3O5S — CID 57291745

IUPAC(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1C[C@H](O)C[C@H]1CSc1ccncc1
InChIInChI=1S/C18H19N3O5S/c22-16-9-15(12-27-17-5-7-19-8-6-17)20(10-16)18(23)26-11-13-1-3-14(4-2-13)21(24)25/h1-8,15-16,22H,9-12H2/t15-,16+/m0/s1
InChIKeyLEFUZKUHZRQKKI-JKSUJKDBSA-N
MW389.43 g/mol
LogP2.85
Rot. Bonds6

About (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 57291745) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID57291745
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1C[C@H](O)C[C@H]1CSc1ccncc1
InChIInChI=1S/C18H19N3O5S/c22-16-9-15(12-27-17-5-7-19-8-6-17)20(10-16)18(23)26-11-13-1-3-14(4-2-13)21(24)25/h1-8,15-16,22H,9-12H2/t15-,16+/m0/s1
InChIKeyLEFUZKUHZRQKKI-JKSUJKDBSA-N
XLogP2.85
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.85
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'}

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Related Compounds

(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57258346
(4-nitrophenyl)methyl (2S,4R)-2-(2-aminoethylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 57315103
(4-nitrophenyl)methyl (2S,4R)-2-(difluoromethylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 56991440
(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 56617601
(4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 10621483
(4-nitrophenyl)methyl (2S,4S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10833979
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 15086216
(4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride
CID 86744298
(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 57215200
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10831630

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 57291745) is (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)N1C[C@H](O)C[C@H]1CSc1ccncc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is LEFUZKUHZRQKKI-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H19N3O5S/c22-16-9-15(12-27-17-5-7-19-8-6-17)20(10-16)18(23)26-11-13-1-3-14(4-2-13)21(24)25/h1-8,15-16,22H,9-12H2/t15-,16+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 2.85, 6 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-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57291745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).