methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]pyrrolidine-2-carboxylate

C21H24N4O3 — CID 15538845

IUPACmethyl (2S)-1-[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cccc(/N=N/c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C21H24N4O3/c1-24(2)18-11-9-16(10-12-18)22-23-17-7-4-6-15(14-17)20(26)25-13-5-8-19(25)21(27)28-3/h4,6-7,9-12,14,19H,5,8,13H2,1-3H3/b23-22+/t19-/m0/s1
InChIKeyLYMNJEKCFAIFCC-CWJYSFMFSA-N
MW380.45 g/mol
LogP3.95
Rot. Bonds5

About methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]pyrrolidine-2-carboxylate (PubChem CID 15538845) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]pyrrolidine-2-carboxylate
PubChem CID15538845
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Namemethyl (2S)-1-[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cccc(/N=N/c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C21H24N4O3/c1-24(2)18-11-9-16(10-12-18)22-23-17-7-4-6-15(14-17)20(26)25-13-5-8-19(25)21(27)28-3/h4,6-7,9-12,14,19H,5,8,13H2,1-3H3/b23-22+/t19-/m0/s1
InChIKeyLYMNJEKCFAIFCC-CWJYSFMFSA-N
XLogP3.95
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-phenyldiazenylbenzoyl)pyrrolidine-2-carboxylate
CID 610761
methyl (2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 22212303
methyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 531501
1-[3-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43329171
methyl 1-(3-methylbenzoyl)piperidine-2-carboxylate
CID 51076028
methyl (2R)-1-(3-bromobenzoyl)piperidine-2-carboxylate
CID 79833087
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
methyl 1-(quinoline-6-carbonyl)pyrrolidine-2-carboxylate
CID 62298741
(2R)-1-[3-(dimethylamino)benzoyl]piperidine-2-carboxylic acid
CID 79034431
methyl 1-[3-(difluoromethoxy)benzoyl]piperidine-2-carboxylate
CID 134039327
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
(2R)-1-[3-[methyl(phenyl)carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119370650

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]pyrrolidine-2-carboxylate (CID 15538845) is methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1cccc(/N=N/c2ccc(N(C)C)cc2)c1.
What is the InChIKey of methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is LYMNJEKCFAIFCC-CWJYSFMFSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-24(2)18-11-9-16(10-12-18)22-23-17-7-4-6-15(14-17)20(26)25-13-5-8-19(25)21(27)28-3/h4,6-7,9-12,14,19H,5,8,13H2,1-3H3/b23-22+/t19-/m0/s1.
What are the key properties of methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15538845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).