methyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate

C18H23N5O7 — CID 11975467

IUPACmethyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)C/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O7/c1-11(17(24)21-8-4-5-15(21)18(25)30-3)9-12(2)19-20-14-7-6-13(22(26)27)10-16(14)23(28)29/h6-7,10-11,15,20H,4-5,8-9H2,1-3H3/b19-12-/t11-,15+/m1/s1
InChIKeyBUOXIVMXVKZABM-IEQQPHEQSA-N
MW421.41 g/mol
LogP2.48
Rot. Bonds8

About methyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate (PubChem CID 11975467) has the molecular formula C18H23N5O7 and a molecular weight of 421.41 g/mol. Its IUPAC name is methyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate
PubChem CID11975467
Molecular FormulaC18H23N5O7
Molecular Weight421.41 g/mol
Exact Mass421.16
IUPAC Namemethyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)C/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O7/c1-11(17(24)21-8-4-5-15(21)18(25)30-3)9-12(2)19-20-14-7-6-13(22(26)27)10-16(14)23(28)29/h6-7,10-11,15,20H,4-5,8-9H2,1-3H3/b19-12-/t11-,15+/m1/s1
InChIKeyBUOXIVMXVKZABM-IEQQPHEQSA-N
XLogP2.48
TPSA157.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol
CID 6045361
methyl (2S)-1-[(2R)-2-methyl-4-oxopentanoyl]pyrrolidine-2-carboxylate
CID 11974374
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
CID 121223043
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylpentanoic acid
CID 14777756
methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate
CID 177458536
methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 61060212
methyl 2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 141451099
methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 51728439
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate (CID 11975467) is methyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)C/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is BUOXIVMXVKZABM-IEQQPHEQSA-N. The full InChI is InChI=1S/C18H23N5O7/c1-11(17(24)21-8-4-5-15(21)18(25)30-3)9-12(2)19-20-14-7-6-13(22(26)27)10-16(14)23(28)29/h6-7,10-11,15,20H,4-5,8-9H2,1-3H3/b19-12-/t11-,15+/m1/s1.
What are the key properties of methyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 421.41 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11975467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).