1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate

C15H23NO5 — CID 161265874

IUPAC1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate
SMILESC=CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C15H23NO5/c1-5-9-20-13(18)11-10-16(8-6-7-12(11)17)14(19)21-15(2,3)4/h5,11H,1,6-10H2,2-4H3
InChIKeyVDEHAMYEPFNCPY-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.93
Rot. Bonds3

About 1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate

1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate (PubChem CID 161265874) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate
PubChem CID161265874
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate
SMILESC=CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C15H23NO5/c1-5-9-20-13(18)11-10-16(8-6-7-12(11)17)14(19)21-15(2,3)4/h5,11H,1,6-10H2,2-4H3
InChIKeyVDEHAMYEPFNCPY-UHFFFAOYSA-N
XLogP1.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776
tert-butyl 3-amino-4-oxoazepane-1-carboxylate
CID 75355418
1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate
CID 154944611
tert-butyl 3-methyl-4-oxoazepane-1-carboxylate;hydrochloride
CID 133063383
1-O-tert-butyl 5-O-ethyl 4-oxoazocane-1,5-dicarboxylate
CID 68944944
1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane
CID 159161794
tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate
CID 83488579
4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate
CID 126573329
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
CID 98047446
tert-butyl 3-(cyclobutanecarbonyl)-4-oxopiperidine-1-carboxylate
CID 121435468

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate (CID 161265874) is 1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate is C=CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCCC1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate?
The InChIKey is VDEHAMYEPFNCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-5-9-20-13(18)11-10-16(8-6-7-12(11)17)14(19)21-15(2,3)4/h5,11H,1,6-10H2,2-4H3.
What are the key properties of 1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate?
1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate has a molecular weight of 297.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate is sourced from PubChem (CID 161265874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).