ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate

C17H27N3O5 — CID 90567791

IUPACethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC(=O)N(C3CCOCC3)C2)CC1
InChIInChI=1S/C17H27N3O5/c1-2-25-17(23)19-7-5-18(6-8-19)16(22)13-11-15(21)20(12-13)14-3-9-24-10-4-14/h13-14H,2-12H2,1H3
InChIKeyXJFDLUIKFJVOFW-UHFFFAOYSA-N
MW353.42 g/mol
LogP0.31
Rot. Bonds3

About ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 90567791) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID90567791
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Nameethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC(=O)N(C3CCOCC3)C2)CC1
InChIInChI=1S/C17H27N3O5/c1-2-25-17(23)19-7-5-18(6-8-19)16(22)13-11-15(21)20(12-13)14-3-9-24-10-4-14/h13-14H,2-12H2,1H3
InChIKeyXJFDLUIKFJVOFW-UHFFFAOYSA-N
XLogP0.31
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 60656167
4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
CID 90567956
ethyl (3S)-1-[(3S)-1-cyclopentyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 9364684
ethyl (3S)-1-[(3R)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93018624
ethyl (3R)-1-[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93018625
4-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-N,N-diethylpiperazine-1-carboxamide
CID 110346149
ethyl 4-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 7374839
(4S)-1-cyclopentyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9363484
ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate
CID 168708224
ethyl 4-(5-oxo-1-pentylpyrrolidine-3-carbonyl)piperazine-1-carboxylate
CID 113185693
(4S)-1-cyclopentyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9364634
(4R)-1-cyclopentyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9364632

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate (CID 90567791) is ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CC(=O)N(C3CCOCC3)C2)CC1.
What is the InChIKey of ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is XJFDLUIKFJVOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-2-25-17(23)19-7-5-18(6-8-19)16(22)13-11-15(21)20(12-13)14-3-9-24-10-4-14/h13-14H,2-12H2,1H3.
What are the key properties of ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 90567791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).