diethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate

C14H22N2O5 — CID 7176994

IUPACdiethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/[C@@H]1CCCCNC1=O)C(=O)OCC
InChIInChI=1S/C14H22N2O5/c1-3-20-13(18)10(14(19)21-4-2)9-16-11-7-5-6-8-15-12(11)17/h9-11H,3-8H2,1-2H3,(H,15,17)/b16-9+/t11-/m1/s1
InChIKeyZMJIGGSTZMHHHN-LKBVRNOZSA-N
MW298.34 g/mol
LogP0.47
Rot. Bonds6

About diethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate

diethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate (PubChem CID 7176994) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is diethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate
PubChem CID7176994
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Namediethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/[C@@H]1CCCCNC1=O)C(=O)OCC
InChIInChI=1S/C14H22N2O5/c1-3-20-13(18)10(14(19)21-4-2)9-16-11-7-5-6-8-15-12(11)17/h9-11H,3-8H2,1-2H3,(H,15,17)/b16-9+/t11-/m1/s1
InChIKeyZMJIGGSTZMHHHN-LKBVRNOZSA-N
XLogP0.47
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one
CID 135495008
ethyl 2-amino-3-(2-oxopiperidin-3-yl)propanoate;hydrochloride
CID 169257069
ethyl N-[(3R)-2-oxoazepan-3-yl]carbamate
CID 10821898
methyl (2-oxoazepan-3-yl)methyl carbonate
CID 139614843
5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione
CID 7431503
ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate
CID 7004152
(3R)-3-[(1R)-1-aminopropyl]azepan-2-one
CID 7047455
3-butanoylazepan-2-one
CID 18359756
(2S)-2-amino-N-(2-oxoazepan-3-yl)pentanamide
CID 107568483
ethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate
CID 28924106
1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate
CID 129058726
3-(2-aminopropoxy)azepan-2-one
CID 164664183

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate?
The IUPAC name of diethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate (CID 7176994) is diethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate.
What is the SMILES notation for diethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate?
The canonical SMILES for diethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate is CCOC(=O)C(/C=N/[C@@H]1CCCCNC1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate?
The InChIKey is ZMJIGGSTZMHHHN-LKBVRNOZSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-3-20-13(18)10(14(19)21-4-2)9-16-11-7-5-6-8-15-12(11)17/h9-11H,3-8H2,1-2H3,(H,15,17)/b16-9+/t11-/m1/s1.
What are the key properties of diethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate?
diethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate has a molecular weight of 298.34 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate is sourced from PubChem (CID 7176994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).