1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carboxylic acid

C17H30N2O5 — CID 10088760

IUPAC1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H30N2O5/c1-17(2,3)24-16(23)18-10-6-4-5-9-14(20)19-11-7-8-13(12-19)15(21)22/h13H,4-12H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyCPTKIHCWTFBMRO-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.39
Rot. Bonds7

About 1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carboxylic acid

1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carboxylic acid (PubChem CID 10088760) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carboxylic acid
PubChem CID10088760
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Name1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H30N2O5/c1-17(2,3)24-16(23)18-10-6-4-5-9-14(20)19-11-7-8-13(12-19)15(21)22/h13H,4-12H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyCPTKIHCWTFBMRO-UHFFFAOYSA-N
XLogP2.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-Boc-amino-3-(4')-piperidine-propionic acid
CID 24729684
4-Amino-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid
CID 45043169
1-(2-(((Tert-butoxy)carbonyl)amino)ethyl)-2-oxopiperidine-3-carboxylic acid
CID 132312644
1-(2-{[(Tert-butoxy)carbonyl]amino}propanoyl)piperidine-3-carboxylic acid
CID 137704378
Methyl 5-((((tert-butoxy)carbonyl)amino)methyl)piperidine-3-carboxylate
CID 137952388
3-Amino-3-(1-boc-4-piperidyl)propanoic acid
CID 22309330
N-[1-{3-(1-tert-butoxycarbonyl-4-piperidyl)propionyl}-3-piperidylcarbonyl]-beta-alanine
CID 22611806
1-[3-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carboxylic acid
CID 22611913
3-[[2-[1-[2-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetyl]piperidin-3-yl]acetyl]amino]propanoic acid
CID 22611959
3-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
CID 49761242
(R)-1-(3-(1-tert-butoxycarbonyl-4-piperidyl)propionyl]-3-piperidinecarboxylic acid
CID 54408184
(3R,5S)-5-(3-methylbutylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 57790329

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carboxylic acid (CID 10088760) is 1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)NCCCCCC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carboxylic acid?
The InChIKey is CPTKIHCWTFBMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-17(2,3)24-16(23)18-10-6-4-5-9-14(20)19-11-7-8-13(12-19)15(21)22/h13H,4-12H2,1-3H3,(H,18,23)(H,21,22).
What are the key properties of 1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carboxylic acid?
1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 10088760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).