methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate

C11H20N2O4 — CID 118359809

IUPACmethyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate
SMILESCCOC(=O)CC[C@@H]1NCCN[C@H]1C(=O)OC
InChIInChI=1S/C11H20N2O4/c1-3-17-9(14)5-4-8-10(11(15)16-2)13-7-6-12-8/h8,10,12-13H,3-7H2,1-2H3/t8-,10+/m0/s1
InChIKeyICVIRTZITMMAIL-WCBMZHEXSA-N
MW244.29 g/mol
LogP-0.57
Rot. Bonds5

About methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate

methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate (PubChem CID 118359809) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate
PubChem CID118359809
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Namemethyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate
SMILESCCOC(=O)CC[C@@H]1NCCN[C@H]1C(=O)OC
InChIInChI=1S/C11H20N2O4/c1-3-17-9(14)5-4-8-10(11(15)16-2)13-7-6-12-8/h8,10,12-13H,3-7H2,1-2H3/t8-,10+/m0/s1
InChIKeyICVIRTZITMMAIL-WCBMZHEXSA-N
XLogP-0.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[(2S,3S)-2-methylmorpholin-3-yl]propanoate
CID 118409555
methyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate
CID 129388862
methyl (2S,3S)-2-(3-methoxy-3-oxopropyl)pyrrolidine-3-carboxylate
CID 11769862
ethyl piperazine-2-carboxylate
CID 10633257
methyl (2R,3R)-3-methylpiperazine-2-carboxylate
CID 154851459
ethyl 3-piperidin-4-ylpropanoate;hydrochloride
CID 23062703
4-O-ethyl 1-O-methyl butanedioate
CID 522068
diethyl (2S,3S)-pyrrolidine-2,3-dicarboxylate
CID 99768949
ethyl (2S,3S)-3-methylpyrrolidine-2-carboxylate
CID 45115923
ethyl 4-piperidin-4-ylbutanoate
CID 10631848
methyl 3-aminopyrrolidine-2-carboxylate
CID 75089215
methyl (2S,3R)-3-aminopyrrolidine-2-carboxylate
CID 45090024

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate (CID 118359809) is methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate is CCOC(=O)CC[C@@H]1NCCN[C@H]1C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate?
The InChIKey is ICVIRTZITMMAIL-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-3-17-9(14)5-4-8-10(11(15)16-2)13-7-6-12-8/h8,10,12-13H,3-7H2,1-2H3/t8-,10+/m0/s1.
What are the key properties of methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate?
methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate has a molecular weight of 244.29 g/mol, XLogP of -0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate is sourced from PubChem (CID 118359809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).