ethyl 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate

C14H23NO3 — CID 65286414

IUPACethyl 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate
SMILESC=C(CN1CCC(C)(C)CCC1=O)C(=O)OCC
InChIInChI=1S/C14H23NO3/c1-5-18-13(17)11(2)10-15-9-8-14(3,4)7-6-12(15)16/h2,5-10H2,1,3-4H3
InChIKeyHROUVAADLSBSDF-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.14
Rot. Bonds4

About ethyl 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate

ethyl 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate (PubChem CID 65286414) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate
PubChem CID65286414
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethyl 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate
SMILESC=C(CN1CCC(C)(C)CCC1=O)C(=O)OCC
InChIInChI=1S/C14H23NO3/c1-5-18-13(17)11(2)10-15-9-8-14(3,4)7-6-12(15)16/h2,5-10H2,1,3-4H3
InChIKeyHROUVAADLSBSDF-UHFFFAOYSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate (CID 65286414) is ethyl 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate is C=C(CN1CCC(C)(C)CCC1=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate?
The InChIKey is HROUVAADLSBSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-18-13(17)11(2)10-15-9-8-14(3,4)7-6-12(15)16/h2,5-10H2,1,3-4H3.
What are the key properties of ethyl 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate?
ethyl 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate has a molecular weight of 253.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 65286414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).