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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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).