[(3S)-3-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate

C17H21IN4O2 — CID 174596646

IUPAC[(3S)-3-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1NCC[C@H]1c1nc(-c2ccc(I)cc2)n[nH]1
InChIInChI=1S/C17H21IN4O2/c1-17(2,3)16(23)24-15-12(8-9-19-15)14-20-13(21-22-14)10-4-6-11(18)7-5-10/h4-7,12,15,19H,8-9H2,1-3H3,(H,20,21,22)/t12-,15?/m0/s1
InChIKeyRMVNSSAOLYVTNJ-SFVWDYPZSA-N
MW440.29 g/mol
LogP3.07
Rot. Bonds3

About [(3S)-3-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate

[(3S)-3-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate (PubChem CID 174596646) has the molecular formula C17H21IN4O2 and a molecular weight of 440.29 g/mol. Its IUPAC name is [(3S)-3-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S)-3-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate
PubChem CID174596646
Molecular FormulaC17H21IN4O2
Molecular Weight440.29 g/mol
Exact Mass440.07
IUPAC Name[(3S)-3-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1NCC[C@H]1c1nc(-c2ccc(I)cc2)n[nH]1
InChIInChI=1S/C17H21IN4O2/c1-17(2,3)16(23)24-15-12(8-9-19-15)14-20-13(21-22-14)10-4-6-11(18)7-5-10/h4-7,12,15,19H,8-9H2,1-3H3,(H,20,21,22)/t12-,15?/m0/s1
InChIKeyRMVNSSAOLYVTNJ-SFVWDYPZSA-N
XLogP3.07
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S)-3-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate (CID 174596646) is [(3S)-3-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S)-3-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S)-3-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1NCC[C@H]1c1nc(-c2ccc(I)cc2)n[nH]1.
What is the InChIKey of [(3S)-3-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate?
The InChIKey is RMVNSSAOLYVTNJ-SFVWDYPZSA-N. The full InChI is InChI=1S/C17H21IN4O2/c1-17(2,3)16(23)24-15-12(8-9-19-15)14-20-13(21-22-14)10-4-6-11(18)7-5-10/h4-7,12,15,19H,8-9H2,1-3H3,(H,20,21,22)/t12-,15?/m0/s1.
What are the key properties of [(3S)-3-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate?
[(3S)-3-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate has a molecular weight of 440.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174596646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).