ethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate

C17H29NO5 — CID 23545594

IUPACethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate
SMILESCCOC(=O)C1CCC(=O)N(C(CC)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29NO5/c1-6-13(16(21)23-17(3,4)5)18-11-10-12(8-9-14(18)19)15(20)22-7-2/h12-13H,6-11H2,1-5H3
InChIKeyIDRKKDZTGAZCDJ-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.30
Rot. Bonds5

About ethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate

ethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate (PubChem CID 23545594) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is ethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate
PubChem CID23545594
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Nameethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate
SMILESCCOC(=O)C1CCC(=O)N(C(CC)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29NO5/c1-6-13(16(21)23-17(3,4)5)18-11-10-12(8-9-14(18)19)15(20)22-7-2/h12-13H,6-11H2,1-5H3
InChIKeyIDRKKDZTGAZCDJ-UHFFFAOYSA-N
XLogP2.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate (CID 23545594) is ethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate is CCOC(=O)C1CCC(=O)N(C(CC)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate?
The InChIKey is IDRKKDZTGAZCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO5/c1-6-13(16(21)23-17(3,4)5)18-11-10-12(8-9-14(18)19)15(20)22-7-2/h12-13H,6-11H2,1-5H3.
What are the key properties of ethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate?
ethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate is sourced from PubChem (CID 23545594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).