2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid

C17H24N2O3 — CID 68532853

IUPAC2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid
SMILESCN1CCC(Oc2cc(N3CCCC3)ccc2C(=O)O)CC1
InChIInChI=1S/C17H24N2O3/c1-18-10-6-14(7-11-18)22-16-12-13(19-8-2-3-9-19)4-5-15(16)17(20)21/h4-5,12,14H,2-3,6-11H2,1H3,(H,20,21)
InChIKeyNRZRWZZUZNBANW-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.46
Rot. Bonds4

About 2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid

2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid (PubChem CID 68532853) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid
PubChem CID68532853
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid
SMILESCN1CCC(Oc2cc(N3CCCC3)ccc2C(=O)O)CC1
InChIInChI=1S/C17H24N2O3/c1-18-10-6-14(7-11-18)22-16-12-13(19-8-2-3-9-19)4-5-15(16)17(20)21/h4-5,12,14H,2-3,6-11H2,1H3,(H,20,21)
InChIKeyNRZRWZZUZNBANW-UHFFFAOYSA-N
XLogP2.46
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid
CID 143051060
4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 114907573
methyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate
CID 68534920
2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 39203185
2-(1-methylazepan-4-yl)oxybenzoic acid
CID 117053972
4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 68738456
2-cyclobutyloxy-4-methylbenzoic acid
CID 62700894
2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 55153382
4-chloro-2-cyclobutyloxybenzoic acid
CID 63082704
4-bromo-2-cyclopentyloxybenzoic acid
CID 60763632
2-cyclohexyloxy-4-methoxybenzoic acid
CID 61269041
N-[2-[(3,5-dichloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-fluorophenyl]-2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzamide
CID 87488132

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid (CID 68532853) is 2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid is CN1CCC(Oc2cc(N3CCCC3)ccc2C(=O)O)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid?
The InChIKey is NRZRWZZUZNBANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-18-10-6-14(7-11-18)22-16-12-13(19-8-2-3-9-19)4-5-15(16)17(20)21/h4-5,12,14H,2-3,6-11H2,1H3,(H,20,21).
What are the key properties of 2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid?
2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid has a molecular weight of 304.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 68532853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).