2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid

C21H32N2O4 — CID 143051060

IUPAC2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid
SMILESCC(C)(C)OCN1CCC(Oc2cc(N3CCCC3)ccc2C(=O)O)CC1
InChIInChI=1S/C21H32N2O4/c1-21(2,3)26-15-22-12-8-17(9-13-22)27-19-14-16(23-10-4-5-11-23)6-7-18(19)20(24)25/h6-7,14,17H,4-5,8-13,15H2,1-3H3,(H,24,25)
InChIKeySQIKALGADRZLJF-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.60
Rot. Bonds6

About 2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid

2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid (PubChem CID 143051060) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid
PubChem CID143051060
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid
SMILESCC(C)(C)OCN1CCC(Oc2cc(N3CCCC3)ccc2C(=O)O)CC1
InChIInChI=1S/C21H32N2O4/c1-21(2,3)26-15-22-12-8-17(9-13-22)27-19-14-16(23-10-4-5-11-23)6-7-18(19)20(24)25/h6-7,14,17H,4-5,8-13,15H2,1-3H3,(H,24,25)
InChIKeySQIKALGADRZLJF-UHFFFAOYSA-N
XLogP3.60
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid
CID 68532853
2-cyclobutyloxy-4-methylbenzoic acid
CID 62700894
tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate
CID 89198653
methyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate
CID 68534920
4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 114907573
[4-chloro-2-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-piperidin-1-ylmethanone
CID 42376596
4-chloro-2-cyclobutyloxybenzoic acid
CID 63082704
tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 66826381
4-bromo-2-cyclopentyloxybenzoic acid
CID 60763632
4-methyl-2-(oxan-4-yloxy)benzoic acid
CID 62701923
2-cyclohexyloxy-4-methoxybenzoic acid
CID 61269041
4-chloro-2-cyclohexyloxybenzoic acid
CID 61379499

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid (CID 143051060) is 2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid is CC(C)(C)OCN1CCC(Oc2cc(N3CCCC3)ccc2C(=O)O)CC1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid?
The InChIKey is SQIKALGADRZLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-21(2,3)26-15-22-12-8-17(9-13-22)27-19-14-16(23-10-4-5-11-23)6-7-18(19)20(24)25/h6-7,14,17H,4-5,8-13,15H2,1-3H3,(H,24,25).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid?
2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid has a molecular weight of 376.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 143051060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).