4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid

C15H20N2O2 — CID 59294165

IUPAC4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CCCN3CCCC32)cc1
InChIInChI=1S/C15H20N2O2/c18-15(19)13-6-4-12(5-7-13)11-17-10-2-9-16-8-1-3-14(16)17/h4-7,14H,1-3,8-11H2,(H,18,19)
InChIKeyYZYWRUFNOZZQFC-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.01
Rot. Bonds3

About 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid

4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid (PubChem CID 59294165) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid
PubChem CID59294165
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CCCN3CCCC32)cc1
InChIInChI=1S/C15H20N2O2/c18-15(19)13-6-4-12(5-7-13)11-17-10-2-9-16-8-1-3-14(16)17/h4-7,14H,1-3,8-11H2,(H,18,19)
InChIKeyYZYWRUFNOZZQFC-UHFFFAOYSA-N
XLogP2.01
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid with MolForge

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Related Compounds

1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane
CID 123575402
butyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate
CID 59294095
4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid
CID 114337900
2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane
CID 145484701
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 124946594
4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid
CID 43446723
4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
CID 79680062
4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid
CID 56865663
4-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]benzamide
CID 51476383
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid
CID 69152557

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid (CID 59294165) is 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid is O=C(O)c1ccc(CN2CCCN3CCCC32)cc1.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid?
The InChIKey is YZYWRUFNOZZQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c18-15(19)13-6-4-12(5-7-13)11-17-10-2-9-16-8-1-3-14(16)17/h4-7,14H,1-3,8-11H2,(H,18,19).
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid?
4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 59294165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).