tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate

C13H23N3O4 — CID 131748452

IUPACtert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate
SMILESCC(=O)NNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O4/c1-9(17)14-15-11(18)10-7-5-6-8-16(10)12(19)20-13(2,3)4/h10H,5-8H2,1-4H3,(H,14,17)(H,15,18)/t10-/m0/s1
InChIKeyLFDGPTUSODHLEC-JTQLQIEISA-N
MW285.34 g/mol
LogP0.94
Rot. Bonds1

About tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate

tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate (PubChem CID 131748452) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate
PubChem CID131748452
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Nametert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate
SMILESCC(=O)NNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O4/c1-9(17)14-15-11(18)10-7-5-6-8-16(10)12(19)20-13(2,3)4/h10H,5-8H2,1-4H3,(H,14,17)(H,15,18)/t10-/m0/s1
InChIKeyLFDGPTUSODHLEC-JTQLQIEISA-N
XLogP0.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(tert-butylcarbamoyl)piperidine-1-carboxylate
CID 100994535
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
tert-butyl 2-(3-oxobutanoyl)piperidine-1-carboxylate
CID 82667344
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
tert-butyl 2-(methanidylcarbamoyl)pyrrolidine-1-carboxylate;chromium
CID 173484458
tert-butyl (2R)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 75467174
2-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 12990507
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate
CID 52805290
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate (CID 131748452) is tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate is CC(=O)NNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate?
The InChIKey is LFDGPTUSODHLEC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23N3O4/c1-9(17)14-15-11(18)10-7-5-6-8-16(10)12(19)20-13(2,3)4/h10H,5-8H2,1-4H3,(H,14,17)(H,15,18)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate?
tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 131748452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).