N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[[methyl(prop-2-enoyl)amino]methyl]piperidine-1-carboxamide

C17H30N4O3 — CID 167202214

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[[methyl(prop-2-enoyl)amino]methyl]piperidine-1-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[[methyl(prop-2-enoyl)amino]methyl]piperidine-1-carboxamide (PubChem CID 167202214) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[[methyl(prop-2-enoyl)amino]methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[[methyl(prop-2-enoyl)amino]methyl]piperidine-1-carboxamide
• PubChem CID: 167202214
• Molecular Formula: C17H30N4O3
• Molecular Weight: 338.45 g/mol
• Exact Mass: 338.23
• IUPAC Name: N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[[methyl(prop-2-enoyl)amino]methyl]piperidine-1-carboxamide
• SMILES: C=CC(=O)N(C)CC1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC1
• InChI: InChI=1S/C17H30N4O3/c1-6-14(22)19(4)11-13-7-9-21(10-8-13)17(24)20(5)15(12(2)3)16(18)23/h6,12-13,15H,1,7-11H2,2-5H3,(H2,18,23)/t15-/m0/s1
• InChIKey: HRZRFCZWMGXHAM-HNNXBMFYSA-N
• XLogP: 0.90
• TPSA: 86.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.45
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[[methyl(prop-2-enoyl)amino]methyl]piperidine-1-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[[methyl(prop-2-enoyl)amino]methyl]piperidine-1-carboxamide (CID 167202214) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[[methyl(prop-2-enoyl)amino]methyl]piperidine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[[methyl(prop-2-enoyl)amino]methyl]piperidine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[[methyl(prop-2-enoyl)amino]methyl]piperidine-1-carboxamide is C=CC(=O)N(C)CC1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC1.

What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[[methyl(prop-2-enoyl)amino]methyl]piperidine-1-carboxamide?

The InChIKey is HRZRFCZWMGXHAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-6-14(22)19(4)11-13-7-9-21(10-8-13)17(24)20(5)15(12(2)3)16(18)23/h6,12-13,15H,1,7-11H2,2-5H3,(H2,18,23)/t15-/m0/s1.

What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[[methyl(prop-2-enoyl)amino]methyl]piperidine-1-carboxamide?

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[[methyl(prop-2-enoyl)amino]methyl]piperidine-1-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[[methyl(prop-2-enoyl)amino]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 167202214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).