methyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate

C25H36ClNO4 — CID 129109151

IUPACmethyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate
SMILESCOC(=O)c1cc(Cl)cc(C2CCC2CC2CCC(NC(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C25H36ClNO4/c1-15-21(13-18(26)14-22(15)23(28)30-5)20-11-8-17(20)12-16-6-9-19(10-7-16)27-24(29)31-25(2,3)4/h13-14,16-17,19-20H,6-12H2,1-5H3,(H,27,29)
InChIKeyZMBDDMBQBGVXQF-UHFFFAOYSA-N
MW450.02 g/mol
LogP6.40
Rot. Bonds5

About methyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate

methyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate (PubChem CID 129109151) has the molecular formula C25H36ClNO4 and a molecular weight of 450.02 g/mol. Its IUPAC name is methyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate
PubChem CID129109151
Molecular FormulaC25H36ClNO4
Molecular Weight450.02 g/mol
Exact Mass449.23
IUPAC Namemethyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate
SMILESCOC(=O)c1cc(Cl)cc(C2CCC2CC2CCC(NC(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C25H36ClNO4/c1-15-21(13-18(26)14-22(15)23(28)30-5)20-11-8-17(20)12-16-6-9-19(10-7-16)27-24(29)31-25(2,3)4/h13-14,16-17,19-20H,6-12H2,1-5H3,(H,27,29)
InChIKeyZMBDDMBQBGVXQF-UHFFFAOYSA-N
XLogP6.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.02
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate?
The IUPAC name of methyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate (CID 129109151) is methyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate.
What is the SMILES notation for methyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate?
The canonical SMILES for methyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate is COC(=O)c1cc(Cl)cc(C2CCC2CC2CCC(NC(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of methyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate?
The InChIKey is ZMBDDMBQBGVXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClNO4/c1-15-21(13-18(26)14-22(15)23(28)30-5)20-11-8-17(20)12-16-6-9-19(10-7-16)27-24(29)31-25(2,3)4/h13-14,16-17,19-20H,6-12H2,1-5H3,(H,27,29).
What are the key properties of methyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate?
methyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate has a molecular weight of 450.02 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate is sourced from PubChem (CID 129109151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).