4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid

C15H27N3O6 — CID 58482662

IUPAC4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NN1CCN(CCOC(=O)CCC(=O)O)CC1
InChIInChI=1S/C15H27N3O6/c1-15(2,3)24-14(22)16-18-8-6-17(7-9-18)10-11-23-13(21)5-4-12(19)20/h4-11H2,1-3H3,(H,16,22)(H,19,20)
InChIKeyMQRCKPBEEGSHGU-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.45
Rot. Bonds7

About 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid

4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid (PubChem CID 58482662) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid
PubChem CID58482662
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Name4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NN1CCN(CCOC(=O)CCC(=O)O)CC1
InChIInChI=1S/C15H27N3O6/c1-15(2,3)24-14(22)16-18-8-6-17(7-9-18)10-11-23-13(21)5-4-12(19)20/h4-11H2,1-3H3,(H,16,22)(H,19,20)
InChIKeyMQRCKPBEEGSHGU-UHFFFAOYSA-N
XLogP0.45
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[4-(1-Fluorobutoxycarbonylamino)piperazin-1-yl]ethoxy]-4-oxobutanoic acid
CID 69121756
4-[2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid
CID 89473856
2-[4-[(2-Methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethyl 4-amino-4-oxobutanoate
CID 141168513

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid (CID 58482662) is 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)NN1CCN(CCOC(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid?
The InChIKey is MQRCKPBEEGSHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O6/c1-15(2,3)24-14(22)16-18-8-6-17(7-9-18)10-11-23-13(21)5-4-12(19)20/h4-11H2,1-3H3,(H,16,22)(H,19,20).
What are the key properties of 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid?
4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid has a molecular weight of 345.40 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 58482662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).