methyl (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]pyrimidine-4-carboxylate

C23H21F3N4O5S — CID 138525097

About methyl (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]pyrimidine-4-carboxylate

methyl (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 138525097) has the molecular formula C23H21F3N4O5S and a molecular weight of 522.51 g/mol. Its IUPAC name is methyl (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
• PubChem CID: 138525097
• Molecular Formula: C23H21F3N4O5S
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.12
• IUPAC Name: methyl (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
• SMILES: COC(=O)C1=C2C[C@H](NC(=O)OC(C)(C)C)C(=O)N2C(c2nccs2)=N[C@@H]1c1ccc(F)c(F)c1F
• InChI: InChI=1S/C23H21F3N4O5S/c1-23(2,3)35-22(33)28-12-9-13-14(21(32)34-4)17(10-5-6-11(24)16(26)15(10)25)29-18(30(13)20(12)31)19-27-7-8-36-19/h5-8,12,17H,9H2,1-4H3,(H,28,33)/t12-,17+/m0/s1
• InChIKey: CSQGWPMRTHIHMU-YVEFUNNKSA-N
• XLogP: 3.61
• TPSA: 110.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?

The IUPAC name of methyl (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 138525097) is methyl (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]pyrimidine-4-carboxylate.

What is the SMILES notation for methyl (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?

The canonical SMILES for methyl (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]pyrimidine-4-carboxylate is COC(=O)C1=C2C[C@H](NC(=O)OC(C)(C)C)C(=O)N2C(c2nccs2)=N[C@@H]1c1ccc(F)c(F)c1F.

What is the InChIKey of methyl (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?

The InChIKey is CSQGWPMRTHIHMU-YVEFUNNKSA-N. The full InChI is InChI=1S/C23H21F3N4O5S/c1-23(2,3)35-22(33)28-12-9-13-14(21(32)34-4)17(10-5-6-11(24)16(26)15(10)25)29-18(30(13)20(12)31)19-27-7-8-36-19/h5-8,12,17H,9H2,1-4H3,(H,28,33)/t12-,17+/m0/s1.

What are the key properties of methyl (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?

methyl (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 522.51 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 138525097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).