4-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxopent-4-enyl]piperazine-1-carboxamide

C16H27N3O3 — CID 67681353

IUPAC4-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxopent-4-enyl]piperazine-1-carboxamide
SMILESC=CCC(=O)[C@@H](NC(=O)N1CCN(C)CC1)C1CCOCC1
InChIInChI=1S/C16H27N3O3/c1-3-4-14(20)15(13-5-11-22-12-6-13)17-16(21)19-9-7-18(2)8-10-19/h3,13,15H,1,4-12H2,2H3,(H,17,21)/t15-/m0/s1
InChIKeyPJDQMGPFAALUGC-HNNXBMFYSA-N
MW309.41 g/mol
LogP0.88
Rot. Bonds5

About 4-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxopent-4-enyl]piperazine-1-carboxamide

4-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxopent-4-enyl]piperazine-1-carboxamide (PubChem CID 67681353) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxopent-4-enyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxopent-4-enyl]piperazine-1-carboxamide
PubChem CID67681353
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name4-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxopent-4-enyl]piperazine-1-carboxamide
SMILESC=CCC(=O)[C@@H](NC(=O)N1CCN(C)CC1)C1CCOCC1
InChIInChI=1S/C16H27N3O3/c1-3-4-14(20)15(13-5-11-22-12-6-13)17-16(21)19-9-7-18(2)8-10-19/h3,13,15H,1,4-12H2,2H3,(H,17,21)/t15-/m0/s1
InChIKeyPJDQMGPFAALUGC-HNNXBMFYSA-N
XLogP0.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxopent-4-enyl]piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxopent-4-enyl]piperazine-1-carboxamide (CID 67681353) is 4-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxopent-4-enyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxopent-4-enyl]piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxopent-4-enyl]piperazine-1-carboxamide is C=CCC(=O)[C@@H](NC(=O)N1CCN(C)CC1)C1CCOCC1.
What is the InChIKey of 4-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxopent-4-enyl]piperazine-1-carboxamide?
The InChIKey is PJDQMGPFAALUGC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-3-4-14(20)15(13-5-11-22-12-6-13)17-16(21)19-9-7-18(2)8-10-19/h3,13,15H,1,4-12H2,2H3,(H,17,21)/t15-/m0/s1.
What are the key properties of 4-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxopent-4-enyl]piperazine-1-carboxamide?
4-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxopent-4-enyl]piperazine-1-carboxamide has a molecular weight of 309.41 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxopent-4-enyl]piperazine-1-carboxamide is sourced from PubChem (CID 67681353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).