methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate

C12H13N3O6 — CID 12826384

IUPACmethyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O6/c1-21-12(16)10-3-2-6-13(10)9-5-4-8(14(17)18)7-11(9)15(19)20/h4-5,7,10H,2-3,6H2,1H3/t10-/m0/s1
InChIKeySLQCEFKHJIDSBB-JTQLQIEISA-N
MW295.25 g/mol
LogP1.64
Rot. Bonds4

About methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate

methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate (PubChem CID 12826384) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
PubChem CID12826384
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Namemethyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O6/c1-21-12(16)10-3-2-6-13(10)9-5-4-8(14(17)18)7-11(9)15(19)20/h4-5,7,10H,2-3,6H2,1H3/t10-/m0/s1
InChIKeySLQCEFKHJIDSBB-JTQLQIEISA-N
XLogP1.64
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
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

methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 101187486
methyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 13162384
methyl 1-(2-methoxy-4-nitrophenyl)azetidine-2-carboxylate
CID 112581424
methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate
CID 112649676
methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate
CID 121388355
methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate
CID 80743999
methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate
CID 153475997
1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 63253560
methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 57370322
(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122051881
methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 61060212

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate (CID 12826384) is methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate?
The InChIKey is SLQCEFKHJIDSBB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13N3O6/c1-21-12(16)10-3-2-6-13(10)9-5-4-8(14(17)18)7-11(9)15(19)20/h4-5,7,10H,2-3,6H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate has a molecular weight of 295.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 12826384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).