2-aminopropan-1-ol;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 4-methyl-2-oxo-1,3-oxazinane-3-carboxylate;iodocopper;4-methyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazinan-2-one;4-methyloxan-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate

C81H109CuF6I2N14O18 — CID 158455567

About 2-aminopropan-1-ol;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 4-methyl-2-oxo-1,3-oxazinane-3-carboxylate;iodocopper;4-methyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazinan-2-one;4-methyloxan-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate

2-aminopropan-1-ol;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 4-methyl-2-oxo-1,3-oxazinane-3-carboxylate;iodocopper;4-methyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazinan-2-one;4-methyloxan-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate (PubChem CID 158455567) has the molecular formula C81H109CuF6I2N14O18 and a molecular weight of 1998.18 g/mol. Its IUPAC name is 2-aminopropan-1-ol;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 4-methyl-2-oxo-1,3-oxazinane-3-carboxylate;iodocopper;4-methyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazinan-2-one;4-methyloxan-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate.

Molecular Properties

• Compound Name: 2-aminopropan-1-ol;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 4-methyl-2-oxo-1,3-oxazinane-3-carboxylate;iodocopper;4-methyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazinan-2-one;4-methyloxan-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate
• PubChem CID: 158455567
• Molecular Formula: C81H109CuF6I2N14O18
• Molecular Weight: 1998.18 g/mol
• Exact Mass: 1996.53
• IUPAC Name: 2-aminopropan-1-ol;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 4-methyl-2-oxo-1,3-oxazinane-3-carboxylate;iodocopper;4-methyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazinan-2-one;4-methyloxan-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate
• SMILES: CC(N)CO.CC1CCOC(=O)C1.CC1CCOC(=O)N1C(=O)OC(C)(C)C.CC1CCOC(=O)N1c1cnn2c1CN(C(=O)Cc1cc(F)c(F)c(F)c1)[C@@H](C)C2.CC1COCC(=O)N1c1cnn2c1CN(C(=O)OC(C)(C)C)[C@@H](C)C2.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.[Cu]I
• InChI: InChI=1S/C20H21F3N4O3.C17H26N4O4.C13H8F3NO2.C12H18IN3O2.C10H17NO4.C6H10O2.C3H9NO.Cu.HI/c1-11-3-4-30-20(29)27(11)16-8-24-26-9-12(2)25(10-17(16)26)18(28)7-13-5-14(21)19(23)15(22)6-13;1-11-7-20-14(8-19(11)16(23)25-17(3,4)5)13(6-18-20)21-12(2)9-24-10-15(21)22;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;1-7-5-6-14-8(12)11(7)9(13)15-10(2,3)4;1-5-2-3-8-6(7)4-5;1-3(4)2-5;;/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3;6,11-12H,7-10H2,1-5H3;1-7H,(H,17,18);5,8H,6-7H2,1-4H3;7H,5-6H2,1-4H3;5H,2-4H2,1H3;3,5H,2,4H2,1H3;;1H/q;;;;;;;+1;/p-1/t11?,12-;11-,12?;;8-;;;;;/m00.0...../s1
• InChIKey: HENINTODRUCZNN-DRGRNYSMSA-M
• XLogP: 14.45
• TPSA: 358.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 7
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1998.18
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminopropan-1-ol;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 4-methyl-2-oxo-1,3-oxazinane-3-carboxylate;iodocopper;4-methyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazinan-2-one;4-methyloxan-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The IUPAC name of 2-aminopropan-1-ol;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 4-methyl-2-oxo-1,3-oxazinane-3-carboxylate;iodocopper;4-methyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazinan-2-one;4-methyloxan-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate (CID 158455567) is 2-aminopropan-1-ol;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 4-methyl-2-oxo-1,3-oxazinane-3-carboxylate;iodocopper;4-methyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazinan-2-one;4-methyloxan-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate.

What is the SMILES notation for 2-aminopropan-1-ol;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 4-methyl-2-oxo-1,3-oxazinane-3-carboxylate;iodocopper;4-methyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazinan-2-one;4-methyloxan-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The canonical SMILES for 2-aminopropan-1-ol;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 4-methyl-2-oxo-1,3-oxazinane-3-carboxylate;iodocopper;4-methyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazinan-2-one;4-methyloxan-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate is CC(N)CO.CC1CCOC(=O)C1.CC1CCOC(=O)N1C(=O)OC(C)(C)C.CC1CCOC(=O)N1c1cnn2c1CN(C(=O)Cc1cc(F)c(F)c(F)c1)[C@@H](C)C2.CC1COCC(=O)N1c1cnn2c1CN(C(=O)OC(C)(C)C)[C@@H](C)C2.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.[Cu]I.

What is the InChIKey of 2-aminopropan-1-ol;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 4-methyl-2-oxo-1,3-oxazinane-3-carboxylate;iodocopper;4-methyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazinan-2-one;4-methyloxan-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The InChIKey is HENINTODRUCZNN-DRGRNYSMSA-M. The full InChI is InChI=1S/C20H21F3N4O3.C17H26N4O4.C13H8F3NO2.C12H18IN3O2.C10H17NO4.C6H10O2.C3H9NO.Cu.HI/c1-11-3-4-30-20(29)27(11)16-8-24-26-9-12(2)25(10-17(16)26)18(28)7-13-5-14(21)19(23)15(22)6-13;1-11-7-20-14(8-19(11)16(23)25-17(3,4)5)13(6-18-20)21-12(2)9-24-10-15(21)22;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;1-7-5-6-14-8(12)11(7)9(13)15-10(2,3)4;1-5-2-3-8-6(7)4-5;1-3(4)2-5;;/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3;6,11-12H,7-10H2,1-5H3;1-7H,(H,17,18);5,8H,6-7H2,1-4H3;7H,5-6H2,1-4H3;5H,2-4H2,1H3;3,5H,2,4H2,1H3;;1H/q;;;;;;;+1;/p-1/t11?,12-;11-,12?;;8-;;;;;/m00.0...../s1.

What are the key properties of 2-aminopropan-1-ol;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 4-methyl-2-oxo-1,3-oxazinane-3-carboxylate;iodocopper;4-methyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazinan-2-one;4-methyloxan-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate?

2-aminopropan-1-ol;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 4-methyl-2-oxo-1,3-oxazinane-3-carboxylate;iodocopper;4-methyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazinan-2-one;4-methyloxan-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate has a molecular weight of 1998.18 g/mol, XLogP of 14.45, 7 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminopropan-1-ol;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 4-methyl-2-oxo-1,3-oxazinane-3-carboxylate;iodocopper;4-methyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazinan-2-one;4-methyloxan-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate is sourced from PubChem (CID 158455567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).