tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine

C72H99ClN4O9 — CID 162035054

About tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine

tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine (PubChem CID 162035054) has the molecular formula C72H99ClN4O9 and a molecular weight of 1200.06 g/mol. Its IUPAC name is tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
• PubChem CID: 162035054
• Molecular Formula: C72H99ClN4O9
• Molecular Weight: 1200.06 g/mol
• Exact Mass: 1198.71
• IUPAC Name: tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
• SMILES: CC(C)(C)OC(=O)c1ccc(CN(C(=O)OC(C)(C)C)C2CCC(=O)CC2)cc1.CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(N(Cc2ccc(C(=O)OC(C)(C)C)cc2)C(=O)OC(C)(C)C)CC1.CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCl
• InChI: InChI=1S/C36H50N2O4.C23H33NO5.C13H16ClN/c1-8-27(22-25-12-10-9-11-13-25)31-23-32(31)37-29-18-20-30(21-19-29)38(34(40)42-36(5,6)7)24-26-14-16-28(17-15-26)33(39)41-35(2,3)4;1-22(2,3)28-20(26)17-9-7-16(8-10-17)15-24(21(27)29-23(4,5)6)18-11-13-19(25)14-12-18;1-2-11(12-9-13(12)15-14)8-10-6-4-3-5-7-10/h9-17,22,29-32,37H,8,18-21,23-24H2,1-7H3;7-10,18H,11-15H2,1-6H3;3-8,12-13,15H,2,9H2,1H3/b27-22+;;11-8+/t29?,30?,31-,32+;;12-,13+/m0.0/s1
• InChIKey: YWNPFJPSUQAUNF-MXJMCMOPSA-N
• XLogP: 16.66
• TPSA: 152.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.06
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine?

The IUPAC name of tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine (CID 162035054) is tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine.

What is the SMILES notation for tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine?

The canonical SMILES for tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine is CC(C)(C)OC(=O)c1ccc(CN(C(=O)OC(C)(C)C)C2CCC(=O)CC2)cc1.CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(N(Cc2ccc(C(=O)OC(C)(C)C)cc2)C(=O)OC(C)(C)C)CC1.CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCl.

What is the InChIKey of tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine?

The InChIKey is YWNPFJPSUQAUNF-MXJMCMOPSA-N. The full InChI is InChI=1S/C36H50N2O4.C23H33NO5.C13H16ClN/c1-8-27(22-25-12-10-9-11-13-25)31-23-32(31)37-29-18-20-30(21-19-29)38(34(40)42-36(5,6)7)24-26-14-16-28(17-15-26)33(39)41-35(2,3)4;1-22(2,3)28-20(26)17-9-7-16(8-10-17)15-24(21(27)29-23(4,5)6)18-11-13-19(25)14-12-18;1-2-11(12-9-13(12)15-14)8-10-6-4-3-5-7-10/h9-17,22,29-32,37H,8,18-21,23-24H2,1-7H3;7-10,18H,11-15H2,1-6H3;3-8,12-13,15H,2,9H2,1H3/b27-22+;;11-8+/t29?,30?,31-,32+;;12-,13+/m0.0/s1.

What are the key properties of tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine?

tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine has a molecular weight of 1200.06 g/mol, XLogP of 16.66, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine is sourced from PubChem (CID 162035054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).