4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid

C17H20N2O3 — CID 69332255

IUPAC4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ccc(CN3CCC(O)CC3)c2)cc1
InChIInChI=1S/C17H20N2O3/c20-16-6-8-18(9-7-16)11-13-5-10-19(12-13)15-3-1-14(2-4-15)17(21)22/h1-5,10,12,16,20H,6-9,11H2,(H,21,22)
InChIKeyCSIPIQYQQYTPNC-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.13
Rot. Bonds4

About 4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid

4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid (PubChem CID 69332255) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid
PubChem CID69332255
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ccc(CN3CCC(O)CC3)c2)cc1
InChIInChI=1S/C17H20N2O3/c20-16-6-8-18(9-7-16)11-13-5-10-19(12-13)15-3-1-14(2-4-15)17(21)22/h1-5,10,12,16,20H,6-9,11H2,(H,21,22)
InChIKeyCSIPIQYQQYTPNC-UHFFFAOYSA-N
XLogP2.13
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate
CID 11669010
1-phenyl-4-[(1-phenylpyrrol-3-yl)methyl]piperazine
CID 10567507
1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone
CID 45269996
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
N-(1-benzylpiperidin-4-yl)-4-pyrrol-1-ylbenzamide
CID 25333072
1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
CID 45270303
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 106836390
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid
CID 82473036
1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 764482
1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]piperidin-4-ol
CID 71034592

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid (CID 69332255) is 4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid is O=C(O)c1ccc(-n2ccc(CN3CCC(O)CC3)c2)cc1.
What is the InChIKey of 4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is CSIPIQYQQYTPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c20-16-6-8-18(9-7-16)11-13-5-10-19(12-13)15-3-1-14(2-4-15)17(21)22/h1-5,10,12,16,20H,6-9,11H2,(H,21,22).
What are the key properties of 4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid?
4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 300.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 69332255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).