1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid

C17H30N2O6 — CID 67744622

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)O)C1.O=C(O)C1CCCNC1
InChIInChI=1S/C11H19NO4.C6H11NO2/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;8-6(9)5-2-1-3-7-4-5/h8H,4-7H2,1-3H3,(H,13,14);5,7H,1-4H2,(H,8,9)
InChIKeyBMZCPCYXCAOSMM-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.79
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid (PubChem CID 67744622) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid
PubChem CID67744622
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)O)C1.O=C(O)C1CCCNC1
InChIInChI=1S/C11H19NO4.C6H11NO2/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;8-6(9)5-2-1-3-7-4-5/h8H,4-7H2,1-3H3,(H,13,14);5,7H,1-4H2,(H,8,9)
InChIKeyBMZCPCYXCAOSMM-UHFFFAOYSA-N
XLogP1.79
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid (CID 67744622) is 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(C(=O)O)C1.O=C(O)C1CCCNC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid?
The InChIKey is BMZCPCYXCAOSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4.C6H11NO2/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;8-6(9)5-2-1-3-7-4-5/h8H,4-7H2,1-3H3,(H,13,14);5,7H,1-4H2,(H,8,9).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid is sourced from PubChem (CID 67744622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).