benzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate

C25H28F3N3O5S — CID 10768770

IUPACbenzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@H]2CC[C@H](CCc3ccccc3)[N+]2=C(N)N1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H27N3O2.CHF3O3S/c1-17-22(23(28)29-16-19-10-6-3-7-11-19)21-15-14-20(27(21)24(25)26-17)13-12-18-8-4-2-5-9-18;2-1(3,4)8(5,6)7/h2-11,20-21H,12-16H2,1H3,(H2,25,26,28);(H,5,6,7)/t20-,21+;/m0./s1
InChIKeyRYZKBPIDSDSKOV-JUDYQFGCSA-N
MW539.58 g/mol
LogP3.15
Rot. Bonds6

About benzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate

benzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate (PubChem CID 10768770) has the molecular formula C25H28F3N3O5S and a molecular weight of 539.58 g/mol. Its IUPAC name is benzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate
PubChem CID10768770
Molecular FormulaC25H28F3N3O5S
Molecular Weight539.58 g/mol
Exact Mass539.17
IUPAC Namebenzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@H]2CC[C@H](CCc3ccccc3)[N+]2=C(N)N1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H27N3O2.CHF3O3S/c1-17-22(23(28)29-16-19-10-6-3-7-11-19)21-15-14-20(27(21)24(25)26-17)13-12-18-8-4-2-5-9-18;2-1(3,4)8(5,6)7/h2-11,20-21H,12-16H2,1H3,(H2,25,26,28);(H,5,6,7)/t20-,21+;/m0./s1
InChIKeyRYZKBPIDSDSKOV-JUDYQFGCSA-N
XLogP3.15
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate
CID 3012874
benzyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160945
benzyl 6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 118642380
benzyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2853499
benzyl 4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4094511
benzyl (4R)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1303080
benzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 987045
benzyl (4R)-4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160941
benzyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2836942
(4-methylphenyl)methyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 695424
benzyl 4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4996470

Frequently Asked Questions

What is the IUPAC name of benzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate?
The IUPAC name of benzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate (CID 10768770) is benzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for benzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for benzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate is CC1=C(C(=O)OCc2ccccc2)[C@H]2CC[C@H](CCc3ccccc3)[N+]2=C(N)N1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of benzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate?
The InChIKey is RYZKBPIDSDSKOV-JUDYQFGCSA-N. The full InChI is InChI=1S/C24H27N3O2.CHF3O3S/c1-17-22(23(28)29-16-19-10-6-3-7-11-19)21-15-14-20(27(21)24(25)26-17)13-12-18-8-4-2-5-9-18;2-1(3,4)8(5,6)7/h2-11,20-21H,12-16H2,1H3,(H2,25,26,28);(H,5,6,7)/t20-,21+;/m0./s1.
What are the key properties of benzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate?
benzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate has a molecular weight of 539.58 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 10768770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).