methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate;2-propan-2-yloxypropane

C23H41NO6 — CID 66784531

IUPACmethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate;2-propan-2-yloxypropane
SMILESCC(C)OC(C)C.COC(=O)C(=O)C(NC(=O)C1CCCCCC1)C1CCOCC1
InChIInChI=1S/C17H27NO5.C6H14O/c1-22-17(21)15(19)14(12-8-10-23-11-9-12)18-16(20)13-6-4-2-3-5-7-13;1-5(2)7-6(3)4/h12-14H,2-11H2,1H3,(H,18,20);5-6H,1-4H3
InChIKeyYQPYJURGCADWCV-UHFFFAOYSA-N
MW427.58 g/mol
LogP3.43
Rot. Bonds7

About methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate;2-propan-2-yloxypropane

methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate;2-propan-2-yloxypropane (PubChem CID 66784531) has the molecular formula C23H41NO6 and a molecular weight of 427.58 g/mol. Its IUPAC name is methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate;2-propan-2-yloxypropane.

Molecular Properties

Compound Namemethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate;2-propan-2-yloxypropane
PubChem CID66784531
Molecular FormulaC23H41NO6
Molecular Weight427.58 g/mol
Exact Mass427.29
IUPAC Namemethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate;2-propan-2-yloxypropane
SMILESCC(C)OC(C)C.COC(=O)C(=O)C(NC(=O)C1CCCCCC1)C1CCOCC1
InChIInChI=1S/C17H27NO5.C6H14O/c1-22-17(21)15(19)14(12-8-10-23-11-9-12)18-16(20)13-6-4-2-3-5-7-13;1-5(2)7-6(3)4/h12-14H,2-11H2,1H3,(H,18,20);5-6H,1-4H3
InChIKeyYQPYJURGCADWCV-UHFFFAOYSA-N
XLogP3.43
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate;2-propan-2-yloxypropane?
The IUPAC name of methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate;2-propan-2-yloxypropane (CID 66784531) is methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate;2-propan-2-yloxypropane.
What is the SMILES notation for methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate;2-propan-2-yloxypropane?
The canonical SMILES for methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate;2-propan-2-yloxypropane is CC(C)OC(C)C.COC(=O)C(=O)C(NC(=O)C1CCCCCC1)C1CCOCC1.
What is the InChIKey of methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate;2-propan-2-yloxypropane?
The InChIKey is YQPYJURGCADWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5.C6H14O/c1-22-17(21)15(19)14(12-8-10-23-11-9-12)18-16(20)13-6-4-2-3-5-7-13;1-5(2)7-6(3)4/h12-14H,2-11H2,1H3,(H,18,20);5-6H,1-4H3.
What are the key properties of methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate;2-propan-2-yloxypropane?
methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate;2-propan-2-yloxypropane has a molecular weight of 427.58 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate;2-propan-2-yloxypropane is sourced from PubChem (CID 66784531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).