methyl 3-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate

C15H22N2O3S — CID 97333716

IUPACmethyl 3-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)c2sccc2C)[C@H](C)C1
InChIInChI=1S/C15H22N2O3S/c1-11-5-9-21-14(11)15(19)17-8-7-16(10-12(17)2)6-4-13(18)20-3/h5,9,12H,4,6-8,10H2,1-3H3/t12-/m1/s1
InChIKeyDEZNURHWANWAKA-GFCCVEGCSA-N
MW310.42 g/mol
LogP1.77
Rot. Bonds4

About methyl 3-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate

methyl 3-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate (PubChem CID 97333716) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 3-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate
PubChem CID97333716
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namemethyl 3-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)c2sccc2C)[C@H](C)C1
InChIInChI=1S/C15H22N2O3S/c1-11-5-9-21-14(11)15(19)17-8-7-16(10-12(17)2)6-4-13(18)20-3/h5,9,12H,4,6-8,10H2,1-3H3/t12-/m1/s1
InChIKeyDEZNURHWANWAKA-GFCCVEGCSA-N
XLogP1.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate (CID 97333716) is methyl 3-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(C(=O)c2sccc2C)[C@H](C)C1.
What is the InChIKey of methyl 3-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate?
The InChIKey is DEZNURHWANWAKA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11-5-9-21-14(11)15(19)17-8-7-16(10-12(17)2)6-4-13(18)20-3/h5,9,12H,4,6-8,10H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl 3-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate?
methyl 3-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate has a molecular weight of 310.42 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 97333716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).