3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-ynoic acid

C13H19NO4 — CID 122157002

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-ynoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C#CC(=O)O)CC1
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-8-6-10(7-9-14)4-5-11(15)16/h10H,6-9H2,1-3H3,(H,15,16)
InChIKeyAWVSBQMCUYAMFN-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.72
Rot. Bonds

About 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-ynoic acid

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-ynoic acid (PubChem CID 122157002) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-ynoic acid
PubChem CID122157002
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-ynoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C#CC(=O)O)CC1
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-8-6-10(7-9-14)4-5-11(15)16/h10H,6-9H2,1-3H3,(H,15,16)
InChIKeyAWVSBQMCUYAMFN-UHFFFAOYSA-N
XLogP1.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-ynoic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-ynoic acid (CID 122157002) is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-ynoic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-ynoic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-ynoic acid is CC(C)(C)OC(=O)N1CCC(C#CC(=O)O)CC1.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-ynoic acid?
The InChIKey is AWVSBQMCUYAMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-8-6-10(7-9-14)4-5-11(15)16/h10H,6-9H2,1-3H3,(H,15,16).
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-ynoic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-ynoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-ynoic acid is sourced from PubChem (CID 122157002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).