3-azido-N-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide

C13H17N5O — CID 172905193

IUPAC3-azido-N-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCC(N=[N+]=[N-])C2)c1
InChIInChI=1S/C13H17N5O/c1-9-5-10(2)7-12(6-9)15-13(19)18-4-3-11(8-18)16-17-14/h5-7,11H,3-4,8H2,1-2H3,(H,15,19)
InChIKeyMALQASAYOSDRSG-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.22
Rot. Bonds2

About 3-azido-N-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide

3-azido-N-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide (PubChem CID 172905193) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-azido-N-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-azido-N-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide
PubChem CID172905193
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3-azido-N-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCC(N=[N+]=[N-])C2)c1
InChIInChI=1S/C13H17N5O/c1-9-5-10(2)7-12(6-9)15-13(19)18-4-3-11(8-18)16-17-14/h5-7,11H,3-4,8H2,1-2H3,(H,15,19)
InChIKeyMALQASAYOSDRSG-UHFFFAOYSA-N
XLogP3.22
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-azido-N-phenylpiperidine-1-carboxamide
CID 150312406
N-(3,5-dimethylphenyl)-4-(2,2-dimethylpropanoylamino)piperidine-1-carboxamide
CID 3218427
1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122093344
N-(3,5-dimethylphenyl)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carboxamide
CID 90639329
N-(3-fluoro-5-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 75442945
2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61189511
(4R,5R)-N-(3,5-dimethylphenyl)-4-hydroxy-7-azaspiro[4.5]decane-7-carboxamide
CID 135113824
N-(3,5-dimethylphenyl)-4-methyl-3-propa-1,2-dienylpiperazine-1-carboxamide
CID 141138548
(2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 40639332
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
4-N-(3,5-dimethylphenyl)-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 56923353
4-[cyclohexyl(methyl)sulfamoyl]-N-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 55696513

Frequently Asked Questions

What is the IUPAC name of 3-azido-N-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-azido-N-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide (CID 172905193) is 3-azido-N-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-azido-N-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-azido-N-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide is Cc1cc(C)cc(NC(=O)N2CCC(N=[N+]=[N-])C2)c1.
What is the InChIKey of 3-azido-N-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is MALQASAYOSDRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9-5-10(2)7-12(6-9)15-13(19)18-4-3-11(8-18)16-17-14/h5-7,11H,3-4,8H2,1-2H3,(H,15,19).
What are the key properties of 3-azido-N-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide?
3-azido-N-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 259.31 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-N-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 172905193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).