ethyl (3S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-3-carboxylate

C13H19N3O5 — CID 81338507

IUPACethyl (3S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CN2C(=O)CNC2=O)C1
InChIInChI=1S/C13H19N3O5/c1-2-21-12(19)9-4-3-5-15(7-9)11(18)8-16-10(17)6-14-13(16)20/h9H,2-8H2,1H3,(H,14,20)/t9-/m0/s1
InChIKeyIFXZWQREQRXLCG-VIFPVBQESA-N
MW297.31 g/mol
LogP-0.66
Rot. Bonds4

About ethyl (3S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-3-carboxylate (PubChem CID 81338507) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-3-carboxylate
PubChem CID81338507
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Nameethyl (3S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CN2C(=O)CNC2=O)C1
InChIInChI=1S/C13H19N3O5/c1-2-21-12(19)9-4-3-5-15(7-9)11(18)8-16-10(17)6-14-13(16)20/h9H,2-8H2,1H3,(H,14,20)/t9-/m0/s1
InChIKeyIFXZWQREQRXLCG-VIFPVBQESA-N
XLogP-0.66
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxylate
CID 110689806
3-(2-oxo-2-piperidin-1-ylethyl)imidazolidine-2,4-dione
CID 60624274
ethyl 1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-2-carboxylate
CID 78911693
3-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 43415749
ethyl 1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylate
CID 43130738
ethyl 1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 4778007
ethyl 1-(2-cyclopropylacetyl)piperidine-3-carboxylate
CID 43424044
2-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetic acid
CID 60662012
3-[2-oxo-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 77088791
ethyl 1-(3-chloropropanoyl)piperidine-3-carboxylate
CID 24700551
ethyl 1-(2-methylsulfonylacetyl)piperidine-3-carboxylate
CID 61340322
ethyl 1-hexanoylpiperidine-3-carboxylate
CID 43409441

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-3-carboxylate (CID 81338507) is ethyl (3S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CN2C(=O)CNC2=O)C1.
What is the InChIKey of ethyl (3S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-3-carboxylate?
The InChIKey is IFXZWQREQRXLCG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19N3O5/c1-2-21-12(19)9-4-3-5-15(7-9)11(18)8-16-10(17)6-14-13(16)20/h9H,2-8H2,1H3,(H,14,20)/t9-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-3-carboxylate has a molecular weight of 297.31 g/mol, XLogP of -0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 81338507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).