methyl 1-[2-(4-nitroimidazol-1-yl)-2-phenylpropanoyl]pyrrolidine-2-carboxylate

C18H20N4O5 — CID 23593872

IUPACmethyl 1-[2-(4-nitroimidazol-1-yl)-2-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C(C)(c1ccccc1)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O5/c1-18(13-7-4-3-5-8-13,20-11-15(19-12-20)22(25)26)17(24)21-10-6-9-14(21)16(23)27-2/h3-5,7-8,11-12,14H,6,9-10H2,1-2H3
InChIKeyUMPAACSDJWKYSG-UHFFFAOYSA-N
MW372.38 g/mol
LogP1.72
Rot. Bonds5

About methyl 1-[2-(4-nitroimidazol-1-yl)-2-phenylpropanoyl]pyrrolidine-2-carboxylate

methyl 1-[2-(4-nitroimidazol-1-yl)-2-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 23593872) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 1-[2-(4-nitroimidazol-1-yl)-2-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-nitroimidazol-1-yl)-2-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID23593872
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Namemethyl 1-[2-(4-nitroimidazol-1-yl)-2-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C(C)(c1ccccc1)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O5/c1-18(13-7-4-3-5-8-13,20-11-15(19-12-20)22(25)26)17(24)21-10-6-9-14(21)16(23)27-2/h3-5,7-8,11-12,14H,6,9-10H2,1-2H3
InChIKeyUMPAACSDJWKYSG-UHFFFAOYSA-N
XLogP1.72
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.72
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 (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
methyl 1-(2-oxo-2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 101432816
methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 43409915
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 51728439
methyl 1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]pyrrolidine-2-carboxylate
CID 61163706
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
methyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate
CID 87540108
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-nitroimidazol-1-yl)-2-phenylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(4-nitroimidazol-1-yl)-2-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 23593872) is methyl 1-[2-(4-nitroimidazol-1-yl)-2-phenylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-nitroimidazol-1-yl)-2-phenylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(4-nitroimidazol-1-yl)-2-phenylpropanoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)C(C)(c1ccccc1)n1cnc([N+](=O)[O-])c1.
What is the InChIKey of methyl 1-[2-(4-nitroimidazol-1-yl)-2-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is UMPAACSDJWKYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-18(13-7-4-3-5-8-13,20-11-15(19-12-20)22(25)26)17(24)21-10-6-9-14(21)16(23)27-2/h3-5,7-8,11-12,14H,6,9-10H2,1-2H3.
What are the key properties of methyl 1-[2-(4-nitroimidazol-1-yl)-2-phenylpropanoyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(4-nitroimidazol-1-yl)-2-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 372.38 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-nitroimidazol-1-yl)-2-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 23593872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).