tert-butyl (2R)-2-(6-methoxy-5-methyl-6-oxohex-4-enyl)-7-oxoazepane-1-carboxylate

C19H31NO5 — CID 59924267

IUPACtert-butyl (2R)-2-(6-methoxy-5-methyl-6-oxohex-4-enyl)-7-oxoazepane-1-carboxylate
SMILESCOC(=O)C(C)=CCCC[C@H]1CCCCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO5/c1-14(17(22)24-5)10-6-7-11-15-12-8-9-13-16(21)20(15)18(23)25-19(2,3)4/h10,15H,6-9,11-13H2,1-5H3/t15-/m0/s1
InChIKeyJQBSHDAJTRBKQM-HNNXBMFYSA-N
MW353.46 g/mol
LogP3.98
Rot. Bonds5

About tert-butyl (2R)-2-(6-methoxy-5-methyl-6-oxohex-4-enyl)-7-oxoazepane-1-carboxylate

tert-butyl (2R)-2-(6-methoxy-5-methyl-6-oxohex-4-enyl)-7-oxoazepane-1-carboxylate (PubChem CID 59924267) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is tert-butyl (2R)-2-(6-methoxy-5-methyl-6-oxohex-4-enyl)-7-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(6-methoxy-5-methyl-6-oxohex-4-enyl)-7-oxoazepane-1-carboxylate
PubChem CID59924267
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Nametert-butyl (2R)-2-(6-methoxy-5-methyl-6-oxohex-4-enyl)-7-oxoazepane-1-carboxylate
SMILESCOC(=O)C(C)=CCCC[C@H]1CCCCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO5/c1-14(17(22)24-5)10-6-7-11-15-12-8-9-13-16(21)20(15)18(23)25-19(2,3)4/h10,15H,6-9,11-13H2,1-5H3/t15-/m0/s1
InChIKeyJQBSHDAJTRBKQM-HNNXBMFYSA-N
XLogP3.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[(5S)-6-methoxy-5-methyl-6-oxohexyl]-7-oxoazepane-1-carboxylate
CID 59924288
methyl (E)-6-cyclohexyl-2-methylhex-2-enoate
CID 11790851
tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
CID 143193370
tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate
CID 95898037
tert-butyl (2R)-2-methoxy-5-oxopyrrolidine-1-carboxylate
CID 99978734
tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate
CID 89281797
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
CID 71116020
tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
tert-butyl 2-cyclohexyl-4,6-dioxopiperidine-1-carboxylate
CID 90871417
tert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate
CID 163658790

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(6-methoxy-5-methyl-6-oxohex-4-enyl)-7-oxoazepane-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(6-methoxy-5-methyl-6-oxohex-4-enyl)-7-oxoazepane-1-carboxylate (CID 59924267) is tert-butyl (2R)-2-(6-methoxy-5-methyl-6-oxohex-4-enyl)-7-oxoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(6-methoxy-5-methyl-6-oxohex-4-enyl)-7-oxoazepane-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(6-methoxy-5-methyl-6-oxohex-4-enyl)-7-oxoazepane-1-carboxylate is COC(=O)C(C)=CCCC[C@H]1CCCCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-(6-methoxy-5-methyl-6-oxohex-4-enyl)-7-oxoazepane-1-carboxylate?
The InChIKey is JQBSHDAJTRBKQM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H31NO5/c1-14(17(22)24-5)10-6-7-11-15-12-8-9-13-16(21)20(15)18(23)25-19(2,3)4/h10,15H,6-9,11-13H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl (2R)-2-(6-methoxy-5-methyl-6-oxohex-4-enyl)-7-oxoazepane-1-carboxylate?
tert-butyl (2R)-2-(6-methoxy-5-methyl-6-oxohex-4-enyl)-7-oxoazepane-1-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(6-methoxy-5-methyl-6-oxohex-4-enyl)-7-oxoazepane-1-carboxylate is sourced from PubChem (CID 59924267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).