methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate

C17H27NO5 — CID 11948317

IUPACmethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate
SMILESCOC(=O)C(=O)C(NC(=O)C1CCCCCC1)C1CCOCC1
InChIInChI=1S/C17H27NO5/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/h12-14H,2-11H2,1H3,(H,18,20)
InChIKeyGKTKAQMSLOHFQJ-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.61
Rot. Bonds5

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

methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate (PubChem CID 11948317) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate
PubChem CID11948317
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Namemethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate
SMILESCOC(=O)C(=O)C(NC(=O)C1CCCCCC1)C1CCOCC1
InChIInChI=1S/C17H27NO5/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/h12-14H,2-11H2,1H3,(H,18,20)
InChIKeyGKTKAQMSLOHFQJ-UHFFFAOYSA-N
XLogP1.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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?
The IUPAC name of methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate (CID 11948317) is methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate?
The canonical SMILES for methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate is COC(=O)C(=O)C(NC(=O)C1CCCCCC1)C1CCOCC1.
What is the InChIKey of methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate?
The InChIKey is GKTKAQMSLOHFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/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/h12-14H,2-11H2,1H3,(H,18,20).
What are the key properties of methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate?
methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate has a molecular weight of 325.41 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate is sourced from PubChem (CID 11948317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).