2-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid

C17H22ClNO5 — CID 22914701

IUPAC2-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(C(=O)O)c(Cl)c2)CC1
InChIInChI=1S/C17H22ClNO5/c1-17(2,3)24-16(22)19-8-6-11(7-9-19)23-12-4-5-13(15(20)21)14(18)10-12/h4-5,10-11H,6-9H2,1-3H3,(H,20,21)
InChIKeyCOFNXUBPLUGNSJ-UHFFFAOYSA-N
MW355.82 g/mol
LogP3.82
Rot. Bonds3

About 2-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid

2-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid (PubChem CID 22914701) has the molecular formula C17H22ClNO5 and a molecular weight of 355.82 g/mol. Its IUPAC name is 2-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
PubChem CID22914701
Molecular FormulaC17H22ClNO5
Molecular Weight355.82 g/mol
Exact Mass355.12
IUPAC Name2-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(C(=O)O)c(Cl)c2)CC1
InChIInChI=1S/C17H22ClNO5/c1-17(2,3)24-16(22)19-8-6-11(7-9-19)23-12-4-5-13(15(20)21)14(18)10-12/h4-5,10-11H,6-9H2,1-3H3,(H,20,21)
InChIKeyCOFNXUBPLUGNSJ-UHFFFAOYSA-N
XLogP3.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid?
The IUPAC name of 2-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid (CID 22914701) is 2-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid.
What is the SMILES notation for 2-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid?
The canonical SMILES for 2-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid is CC(C)(C)OC(=O)N1CCC(Oc2ccc(C(=O)O)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid?
The InChIKey is COFNXUBPLUGNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO5/c1-17(2,3)24-16(22)19-8-6-11(7-9-19)23-12-4-5-13(15(20)21)14(18)10-12/h4-5,10-11H,6-9H2,1-3H3,(H,20,21).
What are the key properties of 2-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid?
2-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid has a molecular weight of 355.82 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid is sourced from PubChem (CID 22914701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).