tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid

C50H58Cl6N4O10 — CID 87922623

About tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid

tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid (PubChem CID 87922623) has the molecular formula C50H58Cl6N4O10 and a molecular weight of 1087.75 g/mol. Its IUPAC name is tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid
• PubChem CID: 87922623
• Molecular Formula: C50H58Cl6N4O10
• Molecular Weight: 1087.75 g/mol
• Exact Mass: 1084.23
• IUPAC Name: tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid
• SMILES: Cc1c(OC2CCN(C[C@H](O)CNC(=O)c3ccc(Cl)c(C(=O)O)c3)CC2)ccc(Cl)c1Cl.Cc1c(OC2CCN(C[C@H](O)CNC(=O)c3ccc(Cl)c(C(=O)OC(C)(C)C)c3)CC2)ccc(Cl)c1Cl
• InChI: InChI=1S/C27H33Cl3N2O5.C23H25Cl3N2O5/c1-16-23(8-7-22(29)24(16)30)36-19-9-11-32(12-10-19)15-18(33)14-31-25(34)17-5-6-21(28)20(13-17)26(35)37-27(2,3)4;1-13-20(5-4-19(25)21(13)26)33-16-6-8-28(9-7-16)12-15(29)11-27-22(30)14-2-3-18(24)17(10-14)23(31)32/h5-8,13,18-19,33H,9-12,14-15H2,1-4H3,(H,31,34);2-5,10,15-16,29H,6-9,11-12H2,1H3,(H,27,30)(H,31,32)/t18-;15-/m11/s1
• InChIKey: DZYCCIKOZDAPKR-GNPGSHRGSA-N
• XLogP: 9.83
• TPSA: 187.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.75
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid?

The IUPAC name of tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid (CID 87922623) is tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid.

What is the SMILES notation for tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid?

The canonical SMILES for tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid is Cc1c(OC2CCN(C[C@H](O)CNC(=O)c3ccc(Cl)c(C(=O)O)c3)CC2)ccc(Cl)c1Cl.Cc1c(OC2CCN(C[C@H](O)CNC(=O)c3ccc(Cl)c(C(=O)OC(C)(C)C)c3)CC2)ccc(Cl)c1Cl.

What is the InChIKey of tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid?

The InChIKey is DZYCCIKOZDAPKR-GNPGSHRGSA-N. The full InChI is InChI=1S/C27H33Cl3N2O5.C23H25Cl3N2O5/c1-16-23(8-7-22(29)24(16)30)36-19-9-11-32(12-10-19)15-18(33)14-31-25(34)17-5-6-21(28)20(13-17)26(35)37-27(2,3)4;1-13-20(5-4-19(25)21(13)26)33-16-6-8-28(9-7-16)12-15(29)11-27-22(30)14-2-3-18(24)17(10-14)23(31)32/h5-8,13,18-19,33H,9-12,14-15H2,1-4H3,(H,31,34);2-5,10,15-16,29H,6-9,11-12H2,1H3,(H,27,30)(H,31,32)/t18-;15-/m11/s1.

What are the key properties of tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid?

tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid has a molecular weight of 1087.75 g/mol, XLogP of 9.83, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid is sourced from PubChem (CID 87922623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).