methyl 4-[[(3R)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoate

C16H19FN2O4 — CID 124589266

IUPACmethyl 4-[[(3R)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N[C@@H]1CCCN(c2ccccc2F)C1=O
InChIInChI=1S/C16H19FN2O4/c1-23-15(21)9-8-14(20)18-12-6-4-10-19(16(12)22)13-7-3-2-5-11(13)17/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyPDCPGSXAXASIJX-GFCCVEGCSA-N
MW322.34 g/mol
LogP1.39
Rot. Bonds5

About methyl 4-[[(3R)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoate

methyl 4-[[(3R)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoate (PubChem CID 124589266) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is methyl 4-[[(3R)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(3R)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoate
PubChem CID124589266
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Namemethyl 4-[[(3R)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N[C@@H]1CCCN(c2ccccc2F)C1=O
InChIInChI=1S/C16H19FN2O4/c1-23-15(21)9-8-14(20)18-12-6-4-10-19(16(12)22)13-7-3-2-5-11(13)17/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyPDCPGSXAXASIJX-GFCCVEGCSA-N
XLogP1.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(3R)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoate (CID 124589266) is methyl 4-[[(3R)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[(3R)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(3R)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)N[C@@H]1CCCN(c2ccccc2F)C1=O.
What is the InChIKey of methyl 4-[[(3R)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoate?
The InChIKey is PDCPGSXAXASIJX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19FN2O4/c1-23-15(21)9-8-14(20)18-12-6-4-10-19(16(12)22)13-7-3-2-5-11(13)17/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,18,20)/t12-/m1/s1.
What are the key properties of methyl 4-[[(3R)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoate?
methyl 4-[[(3R)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoate has a molecular weight of 322.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 124589266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).