methyl (3R)-3-[4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]butanoate

C16H30N4O4 — CID 95786399

IUPACmethyl (3R)-3-[4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]butanoate
SMILESCOC(=O)C[C@@H](C)N1CCN(CC(=O)NC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C16H30N4O4/c1-12(10-14(22)24-5)20-8-6-19(7-9-20)11-13(21)17-15(23)18-16(2,3)4/h12H,6-11H2,1-5H3,(H2,17,18,21,23)/t12-/m1/s1
InChIKeyOLDITNHWRYBQBU-GFCCVEGCSA-N
MW342.44 g/mol
LogP0.18
Rot. Bonds5

About methyl (3R)-3-[4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]butanoate

methyl (3R)-3-[4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]butanoate (PubChem CID 95786399) has the molecular formula C16H30N4O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl (3R)-3-[4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]butanoate
PubChem CID95786399
Molecular FormulaC16H30N4O4
Molecular Weight342.44 g/mol
Exact Mass342.23
IUPAC Namemethyl (3R)-3-[4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]butanoate
SMILESCOC(=O)C[C@@H](C)N1CCN(CC(=O)NC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C16H30N4O4/c1-12(10-14(22)24-5)20-8-6-19(7-9-20)11-13(21)17-15(23)18-16(2,3)4/h12H,6-11H2,1-5H3,(H2,17,18,21,23)/t12-/m1/s1
InChIKeyOLDITNHWRYBQBU-GFCCVEGCSA-N
XLogP0.18
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]butanoate?
The IUPAC name of methyl (3R)-3-[4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]butanoate (CID 95786399) is methyl (3R)-3-[4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]butanoate.
What is the SMILES notation for methyl (3R)-3-[4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]butanoate?
The canonical SMILES for methyl (3R)-3-[4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]butanoate is COC(=O)C[C@@H](C)N1CCN(CC(=O)NC(=O)NC(C)(C)C)CC1.
What is the InChIKey of methyl (3R)-3-[4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]butanoate?
The InChIKey is OLDITNHWRYBQBU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H30N4O4/c1-12(10-14(22)24-5)20-8-6-19(7-9-20)11-13(21)17-15(23)18-16(2,3)4/h12H,6-11H2,1-5H3,(H2,17,18,21,23)/t12-/m1/s1.
What are the key properties of methyl (3R)-3-[4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]butanoate?
methyl (3R)-3-[4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]butanoate has a molecular weight of 342.44 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 95786399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).