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

C18H29NO5 — CID 102522363

IUPACethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)C(NC(=O)C1CCCCCC1)C1CCOCC1
InChIInChI=1S/C18H29NO5/c1-2-24-18(22)16(20)15(13-9-11-23-12-10-13)19-17(21)14-7-5-3-4-6-8-14/h13-15H,2-12H2,1H3,(H,19,21)
InChIKeyUHRJLUYWYOOLFQ-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.00
Rot. Bonds6

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

ethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate (PubChem CID 102522363) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is ethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate
PubChem CID102522363
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Nameethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)C(NC(=O)C1CCCCCC1)C1CCOCC1
InChIInChI=1S/C18H29NO5/c1-2-24-18(22)16(20)15(13-9-11-23-12-10-13)19-17(21)14-7-5-3-4-6-8-14/h13-15H,2-12H2,1H3,(H,19,21)
InChIKeyUHRJLUYWYOOLFQ-UHFFFAOYSA-N
XLogP2.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.00
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 ethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate (CID 102522363) is ethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate is CCOC(=O)C(=O)C(NC(=O)C1CCCCCC1)C1CCOCC1.
What is the InChIKey of ethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate?
The InChIKey is UHRJLUYWYOOLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5/c1-2-24-18(22)16(20)15(13-9-11-23-12-10-13)19-17(21)14-7-5-3-4-6-8-14/h13-15H,2-12H2,1H3,(H,19,21).
What are the key properties of ethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate?
ethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate has a molecular weight of 339.43 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cycloheptanecarbonylamino)-3-(oxan-4-yl)-2-oxopropanoate is sourced from PubChem (CID 102522363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).