diethyl 2-[(1R,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanedioate

C24H34ClNO6 — CID 86673937

IUPACdiethyl 2-[(1R,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H34ClNO6/c1-6-30-21(27)20(22(28)31-7-2)16-10-13-19(26-23(29)32-24(3,4)5)18(14-16)15-8-11-17(25)12-9-15/h8-9,11-12,16,18-20H,6-7,10,13-14H2,1-5H3,(H,26,29)/t16-,18+,19-/m1/s1
InChIKeyFQVMOQIOKJMFAM-NZSAHSFTSA-N
MW467.99 g/mol
LogP4.86
Rot. Bonds7

About diethyl 2-[(1R,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanedioate

diethyl 2-[(1R,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanedioate (PubChem CID 86673937) has the molecular formula C24H34ClNO6 and a molecular weight of 467.99 g/mol. Its IUPAC name is diethyl 2-[(1R,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanedioate
PubChem CID86673937
Molecular FormulaC24H34ClNO6
Molecular Weight467.99 g/mol
Exact Mass467.21
IUPAC Namediethyl 2-[(1R,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H34ClNO6/c1-6-30-21(27)20(22(28)31-7-2)16-10-13-19(26-23(29)32-24(3,4)5)18(14-16)15-8-11-17(25)12-9-15/h8-9,11-12,16,18-20H,6-7,10,13-14H2,1-5H3,(H,26,29)/t16-,18+,19-/m1/s1
InChIKeyFQVMOQIOKJMFAM-NZSAHSFTSA-N
XLogP4.86
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.99
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanedioate?
The IUPAC name of diethyl 2-[(1R,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanedioate (CID 86673937) is diethyl 2-[(1R,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of diethyl 2-[(1R,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanedioate?
The InChIKey is FQVMOQIOKJMFAM-NZSAHSFTSA-N. The full InChI is InChI=1S/C24H34ClNO6/c1-6-30-21(27)20(22(28)31-7-2)16-10-13-19(26-23(29)32-24(3,4)5)18(14-16)15-8-11-17(25)12-9-15/h8-9,11-12,16,18-20H,6-7,10,13-14H2,1-5H3,(H,26,29)/t16-,18+,19-/m1/s1.
What are the key properties of diethyl 2-[(1R,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanedioate?
diethyl 2-[(1R,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanedioate has a molecular weight of 467.99 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,3S,4R)-3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanedioate is sourced from PubChem (CID 86673937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).