(4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate

C18H23N3O6S — CID 10621483

IUPAC(4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCN(C)C(=O)/C=C/SC[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N3O6S/c1-19(2)17(23)7-8-28-12-15-9-16(22)10-20(15)18(24)27-11-13-3-5-14(6-4-13)21(25)26/h3-8,15-16,22H,9-12H2,1-2H3/b8-7+/t15-,16+/m0/s1
InChIKeyWLBYKQCXGAFNNP-APPUJDCNSA-N
MW409.46 g/mol
LogP2.00
Rot. Bonds7

About (4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 10621483) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID10621483
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCN(C)C(=O)/C=C/SC[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N3O6S/c1-19(2)17(23)7-8-28-12-15-9-16(22)10-20(15)18(24)27-11-13-3-5-14(6-4-13)21(25)26/h3-8,15-16,22H,9-12H2,1-2H3/b8-7+/t15-,16+/m0/s1
InChIKeyWLBYKQCXGAFNNP-APPUJDCNSA-N
XLogP2.00
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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)-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)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57291745
(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 56617601
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(4-nitrophenyl)methyl (2S,4S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10833979
(4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride
CID 86744298
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 15086216
(4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 76500494
(4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 163211698
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl (2R,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 56634587

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate (CID 10621483) is (4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate is CN(C)C(=O)/C=C/SC[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is WLBYKQCXGAFNNP-APPUJDCNSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-19(2)17(23)7-8-28-12-15-9-16(22)10-20(15)18(24)27-11-13-3-5-14(6-4-13)21(25)26/h3-8,15-16,22H,9-12H2,1-2H3/b8-7+/t15-,16+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 2.00, 7 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)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 10621483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).