2-chloro-4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid

C16H20ClNO3 — CID 44539718

IUPAC2-chloro-4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid
SMILESO=C(O)c1ccc(OC2CC(N3CCCCC3)C2)cc1Cl
InChIInChI=1S/C16H20ClNO3/c17-15-10-12(4-5-14(15)16(19)20)21-13-8-11(9-13)18-6-2-1-3-7-18/h4-5,10-11,13H,1-3,6-9H2,(H,19,20)
InChIKeyHBHXFGVTMPUDBC-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.43
Rot. Bonds4

About 2-chloro-4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid

2-chloro-4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid (PubChem CID 44539718) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-chloro-4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid.

Molecular Properties

Compound Name2-chloro-4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid
PubChem CID44539718
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name2-chloro-4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid
SMILESO=C(O)c1ccc(OC2CC(N3CCCCC3)C2)cc1Cl
InChIInChI=1S/C16H20ClNO3/c17-15-10-12(4-5-14(15)16(19)20)21-13-8-11(9-13)18-6-2-1-3-7-18/h4-5,10-11,13H,1-3,6-9H2,(H,19,20)
InChIKeyHBHXFGVTMPUDBC-UHFFFAOYSA-N
XLogP3.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid?
The IUPAC name of 2-chloro-4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid (CID 44539718) is 2-chloro-4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid.
What is the SMILES notation for 2-chloro-4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid?
The canonical SMILES for 2-chloro-4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid is O=C(O)c1ccc(OC2CC(N3CCCCC3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid?
The InChIKey is HBHXFGVTMPUDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-15-10-12(4-5-14(15)16(19)20)21-13-8-11(9-13)18-6-2-1-3-7-18/h4-5,10-11,13H,1-3,6-9H2,(H,19,20).
What are the key properties of 2-chloro-4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid?
2-chloro-4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid has a molecular weight of 309.79 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid is sourced from PubChem (CID 44539718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).