prop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate

C18H22N2O2 — CID 67411582

IUPACprop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate
SMILESC=CCOC(=O)c1ccc(CN2CCCN3CCC=C32)cc1
InChIInChI=1S/C18H22N2O2/c1-2-13-22-18(21)16-8-6-15(7-9-16)14-20-12-4-11-19-10-3-5-17(19)20/h2,5-9H,1,3-4,10-14H2
InChIKeyMSPPKEGQMFXTCN-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.78
Rot. Bonds5

About prop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate

prop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate (PubChem CID 67411582) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is prop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate
PubChem CID67411582
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nameprop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate
SMILESC=CCOC(=O)c1ccc(CN2CCCN3CCC=C32)cc1
InChIInChI=1S/C18H22N2O2/c1-2-13-22-18(21)16-8-6-15(7-9-16)14-20-12-4-11-19-10-3-5-17(19)20/h2,5-9H,1,3-4,10-14H2
InChIKeyMSPPKEGQMFXTCN-UHFFFAOYSA-N
XLogP2.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
CID 118619511
(4-fluorophenyl)methyl 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 86906530
formic acid;prop-2-enyl benzoate
CID 174813743
prop-2-enyl 4-(4-bromophenyl)benzoate
CID 67763944
prop-2-enyl 4-[(4-tert-butylbenzoyl)oxymethyl]benzoate
CID 21474565
prop-2-enyl 4-(aminomethoxy)benzoate
CID 156663143
prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate
CID 170385442
prop-2-enyl 2,3-dihydro-1H-indene-5-carboxylate
CID 58125258
(4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid
CID 175161821
[2-oxo-2-(4-propylphenyl)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380362
[2-oxo-2-(propylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888225

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate?
The IUPAC name of prop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate (CID 67411582) is prop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate.
What is the SMILES notation for prop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate?
The canonical SMILES for prop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate is C=CCOC(=O)c1ccc(CN2CCCN3CCC=C32)cc1.
What is the InChIKey of prop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate?
The InChIKey is MSPPKEGQMFXTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-13-22-18(21)16-8-6-15(7-9-16)14-20-12-4-11-19-10-3-5-17(19)20/h2,5-9H,1,3-4,10-14H2.
What are the key properties of prop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate?
prop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate has a molecular weight of 298.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate is sourced from PubChem (CID 67411582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).