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

C19H28N2O2 — CID 59294095

IUPACbutyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate
SMILESCCCCOC(=O)c1ccc(CN2CCCN3CCCC32)cc1
InChIInChI=1S/C19H28N2O2/c1-2-3-14-23-19(22)17-9-7-16(8-10-17)15-21-13-5-12-20-11-4-6-18(20)21/h7-10,18H,2-6,11-15H2,1H3
InChIKeyUMNKXJPSZJUEKL-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.27
Rot. Bonds6

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

butyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate (PubChem CID 59294095) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is butyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate.

Molecular Properties

Compound Namebutyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate
PubChem CID59294095
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Namebutyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate
SMILESCCCCOC(=O)c1ccc(CN2CCCN3CCCC32)cc1
InChIInChI=1S/C19H28N2O2/c1-2-3-14-23-19(22)17-9-7-16(8-10-17)15-21-13-5-12-20-11-4-6-18(20)21/h7-10,18H,2-6,11-15H2,1H3
InChIKeyUMNKXJPSZJUEKL-UHFFFAOYSA-N
XLogP3.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid
CID 59294165
1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid
CID 82183381
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(hydroxymethyl)benzoate
CID 54464600
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
methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617
butyl 4-(2-oxoethyl)benzoate
CID 89220146
1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate
CID 91692843
butyl 4-(4-ethylpiperidin-1-yl)benzoate
CID 156711589
butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7040384
butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204

Frequently Asked Questions

What is the IUPAC name of butyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate?
The IUPAC name of butyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate (CID 59294095) is butyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate.
What is the SMILES notation for butyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate?
The canonical SMILES for butyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate is CCCCOC(=O)c1ccc(CN2CCCN3CCCC32)cc1.
What is the InChIKey of butyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate?
The InChIKey is UMNKXJPSZJUEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-2-3-14-23-19(22)17-9-7-16(8-10-17)15-21-13-5-12-20-11-4-6-18(20)21/h7-10,18H,2-6,11-15H2,1H3.
What are the key properties of butyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate?
butyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate has a molecular weight of 316.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate is sourced from PubChem (CID 59294095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).