methyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate

C18H24N4O3 — CID 98755888

IUPACmethyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN([C@H](C)c3nnc(C)o3)[C@H](C)C2)cc1
InChIInChI=1S/C18H24N4O3/c1-12-11-21(16-7-5-15(6-8-16)18(23)24-4)9-10-22(12)13(2)17-20-19-14(3)25-17/h5-8,12-13H,9-11H2,1-4H3/t12-,13-/m1/s1
InChIKeyZFCPVZHKJWROKL-CHWSQXEVSA-N
MW344.42 g/mol
LogP2.44
Rot. Bonds4

About methyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate

methyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate (PubChem CID 98755888) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is methyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate
PubChem CID98755888
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Namemethyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN([C@H](C)c3nnc(C)o3)[C@H](C)C2)cc1
InChIInChI=1S/C18H24N4O3/c1-12-11-21(16-7-5-15(6-8-16)18(23)24-4)9-10-22(12)13(2)17-20-19-14(3)25-17/h5-8,12-13H,9-11H2,1-4H3/t12-,13-/m1/s1
InChIKeyZFCPVZHKJWROKL-CHWSQXEVSA-N
XLogP2.44
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate (CID 98755888) is methyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN([C@H](C)c3nnc(C)o3)[C@H](C)C2)cc1.
What is the InChIKey of methyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate?
The InChIKey is ZFCPVZHKJWROKL-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-12-11-21(16-7-5-15(6-8-16)18(23)24-4)9-10-22(12)13(2)17-20-19-14(3)25-17/h5-8,12-13H,9-11H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate?
methyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate has a molecular weight of 344.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 98755888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).