(2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate

C11H11N3O6 — CID 15788336

IUPAC(2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1CCCN1
InChIInChI=1S/C11H11N3O6/c15-11(8-2-1-5-12-8)20-10-4-3-7(13(16)17)6-9(10)14(18)19/h3-4,6,8,12H,1-2,5H2/t8-/m0/s1
InChIKeyGWMPRRUHGOFNRJ-QMMMGPOBSA-N
MW281.22 g/mol
LogP1.16
Rot. Bonds4

About (2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate

(2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate (PubChem CID 15788336) has the molecular formula C11H11N3O6 and a molecular weight of 281.22 g/mol. Its IUPAC name is (2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate
PubChem CID15788336
Molecular FormulaC11H11N3O6
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Name(2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1CCCN1
InChIInChI=1S/C11H11N3O6/c15-11(8-2-1-5-12-8)20-10-4-3-7(13(16)17)6-9(10)14(18)19/h3-4,6,8,12H,1-2,5H2/t8-/m0/s1
InChIKeyGWMPRRUHGOFNRJ-QMMMGPOBSA-N
XLogP1.16
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.16
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4-dinitrophenyl) 2-aminoacetate
CID 25182265
(2,4-dinitrophenyl) piperidine-1-carboxylate
CID 130386205
4-(2,4-dinitrophenoxy)piperidine
CID 62342248
(2-methoxy-5-nitrophenyl) cyclobutanecarboxylate
CID 71904426
(2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide
CID 61180184
cyclohexyl 2-(2,4-dinitrophenoxy)acetate
CID 23889686
(2,4-dinitrophenyl) pentanoate
CID 71404931
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 121235183
(2R)-2-(2-methoxy-5-nitrophenyl)pyrrolidine
CID 66519478
(2-methoxy-4-prop-2-enylphenyl) (2S)-pyrrolidine-2-carboxylate
CID 142526411
2-(2,4-dinitrophenyl)azepane
CID 57177004
calcium;hydride;nitro (2S)-pyrrolidine-2-carboxylate
CID 174892600

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of (2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate (CID 15788336) is (2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for (2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for (2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1CCCN1.
What is the InChIKey of (2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate?
The InChIKey is GWMPRRUHGOFNRJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11N3O6/c15-11(8-2-1-5-12-8)20-10-4-3-7(13(16)17)6-9(10)14(18)19/h3-4,6,8,12H,1-2,5H2/t8-/m0/s1.
What are the key properties of (2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate?
(2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate has a molecular weight of 281.22 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 15788336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).