1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 2-[1-(3-bromophenyl)cyclopropyl]acetate;tert-butyl 3-[[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 3-(1-aminocyclopropyl)benzoate;methyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]benzoate

C₇₅H₉₂Br₂N₆O₁₃ — CID 164947692

About 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 2-[1-(3-bromophenyl)cyclopropyl]acetate;tert-butyl 3-[[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 3-(1-aminocyclopropyl)benzoate;methyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]benzoate

1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 2-[1-(3-bromophenyl)cyclopropyl]acetate;tert-butyl 3-[[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 3-(1-aminocyclopropyl)benzoate;methyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]benzoate (PubChem CID 164947692) has the molecular formula C₇₅H₉₂Br₂N₆O₁₃ and a molecular weight of 1445.40 g/mol. Its IUPAC name is 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 2-[1-(3-bromophenyl)cyclopropyl]acetate;tert-butyl 3-[[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 3-(1-aminocyclopropyl)benzoate;methyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]benzoate.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 2-[1-(3-bromophenyl)cyclopropyl]acetate;tert-butyl 3-[[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 3-(1-aminocyclopropyl)benzoate;methyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]benzoate
• PubChem CID: 164947692
• Molecular Formula: C₇₅H₉₂Br₂N₆O₁₃
• Molecular Weight: 1445.40 g/mol
• Exact Mass: 1442.51
• IUPAC Name: 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 2-[1-(3-bromophenyl)cyclopropyl]acetate;tert-butyl 3-[[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 3-(1-aminocyclopropyl)benzoate;methyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]benzoate
• SMILES: CC(C)(C)OC(=O)CC1(c2cccc(Br)c2)CC1.COC(=O)c1cccc(C2(CC(=O)OC(C)(C)C)CC2)c1.COC(=O)c1cccc(C2(N)CC2)c1.Cc1cccc(C2(NC(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)CC4)CC2)c1.NC1(c2cccc(Br)c2)CC1.O=C=O
• InChI: InChI=1S/C22H28N4O3.C17H22O4.C15H19BrO2.C11H13NO2.C9H10BrN.CO2/c1-15-6-5-7-16(12-15)22(8-9-22)24-19(27)17-13-23-26-11-10-25(14-18(17)26)20(28)29-21(2,3)4;1-16(2,3)21-14(18)11-17(8-9-17)13-7-5-6-12(10-13)15(19)20-4;1-14(2,3)18-13(17)10-15(7-8-15)11-5-4-6-12(16)9-11;1-14-10(13)8-3-2-4-9(7-8)11(12)5-6-11;10-8-3-1-2-7(6-8)9(11)4-5-9;2-1-3/h5-7,12-13H,8-11,14H2,1-4H3,(H,24,27);5-7,10H,8-9,11H2,1-4H3;4-6,9H,7-8,10H2,1-3H3;2-4,7H,5-6,12H2,1H3;1-3,6H,4-5,11H2
• InChIKey: ACKFGCBMTMYVIO-UHFFFAOYSA-N
• XLogP: 14.04
• TPSA: 267.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.40
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 2-[1-(3-bromophenyl)cyclopropyl]acetate;tert-butyl 3-[[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 3-(1-aminocyclopropyl)benzoate;methyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]benzoate?

The IUPAC name of 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 2-[1-(3-bromophenyl)cyclopropyl]acetate;tert-butyl 3-[[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 3-(1-aminocyclopropyl)benzoate;methyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]benzoate (CID 164947692) is 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 2-[1-(3-bromophenyl)cyclopropyl]acetate;tert-butyl 3-[[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 3-(1-aminocyclopropyl)benzoate;methyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]benzoate.

What is the SMILES notation for 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 2-[1-(3-bromophenyl)cyclopropyl]acetate;tert-butyl 3-[[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 3-(1-aminocyclopropyl)benzoate;methyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]benzoate?

The canonical SMILES for 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 2-[1-(3-bromophenyl)cyclopropyl]acetate;tert-butyl 3-[[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 3-(1-aminocyclopropyl)benzoate;methyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]benzoate is CC(C)(C)OC(=O)CC1(c2cccc(Br)c2)CC1.COC(=O)c1cccc(C2(CC(=O)OC(C)(C)C)CC2)c1.COC(=O)c1cccc(C2(N)CC2)c1.Cc1cccc(C2(NC(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)CC4)CC2)c1.NC1(c2cccc(Br)c2)CC1.O=C=O.

What is the InChIKey of 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 2-[1-(3-bromophenyl)cyclopropyl]acetate;tert-butyl 3-[[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 3-(1-aminocyclopropyl)benzoate;methyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]benzoate?

The InChIKey is ACKFGCBMTMYVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.C17H22O4.C15H19BrO2.C11H13NO2.C9H10BrN.CO2/c1-15-6-5-7-16(12-15)22(8-9-22)24-19(27)17-13-23-26-11-10-25(14-18(17)26)20(28)29-21(2,3)4;1-16(2,3)21-14(18)11-17(8-9-17)13-7-5-6-12(10-13)15(19)20-4;1-14(2,3)18-13(17)10-15(7-8-15)11-5-4-6-12(16)9-11;1-14-10(13)8-3-2-4-9(7-8)11(12)5-6-11;10-8-3-1-2-7(6-8)9(11)4-5-9;2-1-3/h5-7,12-13H,8-11,14H2,1-4H3,(H,24,27);5-7,10H,8-9,11H2,1-4H3;4-6,9H,7-8,10H2,1-3H3;2-4,7H,5-6,12H2,1H3;1-3,6H,4-5,11H2;.

What are the key properties of 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 2-[1-(3-bromophenyl)cyclopropyl]acetate;tert-butyl 3-[[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 3-(1-aminocyclopropyl)benzoate;methyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]benzoate?

1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 2-[1-(3-bromophenyl)cyclopropyl]acetate;tert-butyl 3-[[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 3-(1-aminocyclopropyl)benzoate;methyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]benzoate has a molecular weight of 1445.40 g/mol, XLogP of 14.04, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 2-[1-(3-bromophenyl)cyclopropyl]acetate;tert-butyl 3-[[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 3-(1-aminocyclopropyl)benzoate;methyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]benzoate is sourced from PubChem (CID 164947692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164947692 — identifiers, structure, computed properties (public domain)

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