methyl 2-[(2S,3R)-2,3-dicarbamoyl-4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetate

C12H20N4O6 — CID 12870303

IUPACmethyl 2-[(2S,3R)-2,3-dicarbamoyl-4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(CC(=O)OC)[C@@H](C(N)=O)[C@H]1C(N)=O
InChIInChI=1S/C12H20N4O6/c1-21-7(17)5-15-3-4-16(6-8(18)22-2)10(12(14)20)9(15)11(13)19/h9-10H,3-6H2,1-2H3,(H2,13,19)(H2,14,20)/t9-,10+
InChIKeyGNRUHXCWARAKOK-AOOOYVTPSA-N
MW316.31 g/mol
LogP-3.34
Rot. Bonds6

About methyl 2-[(2S,3R)-2,3-dicarbamoyl-4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetate

methyl 2-[(2S,3R)-2,3-dicarbamoyl-4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetate (PubChem CID 12870303) has the molecular formula C12H20N4O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl 2-[(2S,3R)-2,3-dicarbamoyl-4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R)-2,3-dicarbamoyl-4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetate
PubChem CID12870303
Molecular FormulaC12H20N4O6
Molecular Weight316.31 g/mol
Exact Mass316.14
IUPAC Namemethyl 2-[(2S,3R)-2,3-dicarbamoyl-4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(CC(=O)OC)[C@@H](C(N)=O)[C@H]1C(N)=O
InChIInChI=1S/C12H20N4O6/c1-21-7(17)5-15-3-4-16(6-8(18)22-2)10(12(14)20)9(15)11(13)19/h9-10H,3-6H2,1-2H3,(H2,13,19)(H2,14,20)/t9-,10+
InChIKeyGNRUHXCWARAKOK-AOOOYVTPSA-N
XLogP-3.34
TPSA145.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-3.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2S,3R)-2,3-dicarbamoyl-4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R)-2,3-dicarbamoyl-4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R)-2,3-dicarbamoyl-4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetate (CID 12870303) is methyl 2-[(2S,3R)-2,3-dicarbamoyl-4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R)-2,3-dicarbamoyl-4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R)-2,3-dicarbamoyl-4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetate is COC(=O)CN1CCN(CC(=O)OC)[C@@H](C(N)=O)[C@H]1C(N)=O.
What is the InChIKey of methyl 2-[(2S,3R)-2,3-dicarbamoyl-4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetate?
The InChIKey is GNRUHXCWARAKOK-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H20N4O6/c1-21-7(17)5-15-3-4-16(6-8(18)22-2)10(12(14)20)9(15)11(13)19/h9-10H,3-6H2,1-2H3,(H2,13,19)(H2,14,20)/t9-,10+.
What are the key properties of methyl 2-[(2S,3R)-2,3-dicarbamoyl-4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetate?
methyl 2-[(2S,3R)-2,3-dicarbamoyl-4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetate has a molecular weight of 316.31 g/mol, XLogP of -3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R)-2,3-dicarbamoyl-4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetate is sourced from PubChem (CID 12870303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).