(2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate

C15H15N3O6S — CID 91361923

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate
SMILESO=C(On1c(O)ccc1O)[C@@H]1CCCN1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O6S/c19-13-7-8-14(20)17(13)24-15(21)11-5-3-9-16(11)25-12-6-2-1-4-10(12)18(22)23/h1-2,4,6-8,11,19-20H,3,5,9H2/t11-/m0/s1
InChIKeyDNKHFMODQHERCS-NSHDSACASA-N
MW365.37 g/mol
LogP1.93
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate

(2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate (PubChem CID 91361923) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate
PubChem CID91361923
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate
SMILESO=C(On1c(O)ccc1O)[C@@H]1CCCN1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O6S/c19-13-7-8-14(20)17(13)24-15(21)11-5-3-9-16(11)25-12-6-2-1-4-10(12)18(22)23/h1-2,4,6-8,11,19-20H,3,5,9H2/t11-/m0/s1
InChIKeyDNKHFMODQHERCS-NSHDSACASA-N
XLogP1.93
TPSA118.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 51.93
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methylsulfanylmethyl 1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate
CID 86248659
(2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
CID 1238479
N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
CID 5036879
(2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide
CID 90927012
(3S)-1-(2-nitrophenoxy)sulfonylpiperidine-3-carboxylate
CID 7771797
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 11579813
(Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide
CID 176704193
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide
CID 7371428
(2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
CID 87823456

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate (CID 91361923) is (2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate is O=C(On1c(O)ccc1O)[C@@H]1CCCN1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate?
The InChIKey is DNKHFMODQHERCS-NSHDSACASA-N. The full InChI is InChI=1S/C15H15N3O6S/c19-13-7-8-14(20)17(13)24-15(21)11-5-3-9-16(11)25-12-6-2-1-4-10(12)18(22)23/h1-2,4,6-8,11,19-20H,3,5,9H2/t11-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate?
(2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate has a molecular weight of 365.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate is sourced from PubChem (CID 91361923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).