methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate

C22H21N3O4 — CID 100756690

IUPACmethyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C[C@H](c3ccccc3)[C@H](c3nc(C)no3)C2)cc1
InChIInChI=1S/C22H21N3O4/c1-14-23-20(29-24-14)19-13-25(12-18(19)15-6-4-3-5-7-15)21(26)16-8-10-17(11-9-16)22(27)28-2/h3-11,18-19H,12-13H2,1-2H3/t18-,19-/m1/s1
InChIKeyJGWDGMYINQZMCB-RTBURBONSA-N
MW391.43 g/mol
LogP3.19
Rot. Bonds4

About methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate

methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate (PubChem CID 100756690) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate
PubChem CID100756690
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Namemethyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C[C@H](c3ccccc3)[C@H](c3nc(C)no3)C2)cc1
InChIInChI=1S/C22H21N3O4/c1-14-23-20(29-24-14)19-13-25(12-18(19)15-6-4-3-5-7-15)21(26)16-8-10-17(11-9-16)22(27)28-2/h3-11,18-19H,12-13H2,1-2H3/t18-,19-/m1/s1
InChIKeyJGWDGMYINQZMCB-RTBURBONSA-N
XLogP3.19
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate (CID 100756690) is methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2C[C@H](c3ccccc3)[C@H](c3nc(C)no3)C2)cc1.
What is the InChIKey of methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate?
The InChIKey is JGWDGMYINQZMCB-RTBURBONSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-23-20(29-24-14)19-13-25(12-18(19)15-6-4-3-5-7-15)21(26)16-8-10-17(11-9-16)22(27)28-2/h3-11,18-19H,12-13H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate?
methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate has a molecular weight of 391.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 100756690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).