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

C17H23NO4 — CID 45073791

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-9-7-12(8-10-18)13-5-4-6-14(11-13)15(19)20/h4-6,11-12H,7-10H2,1-3H3,(H,19,20)
InChIKeyPDPYHAXCPUSEMT-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.50
Rot. Bonds2

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

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid (PubChem CID 45073791) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
PubChem CID45073791
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-9-7-12(8-10-18)13-5-4-6-14(11-13)15(19)20/h4-6,11-12H,7-10H2,1-3H3,(H,19,20)
InChIKeyPDPYHAXCPUSEMT-UHFFFAOYSA-N
XLogP3.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid (CID 45073791) is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid is CC(C)(C)OC(=O)N1CCC(c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid?
The InChIKey is PDPYHAXCPUSEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-9-7-12(8-10-18)13-5-4-6-14(11-13)15(19)20/h4-6,11-12H,7-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.50, 2 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]benzoic acid is sourced from PubChem (CID 45073791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).