ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate

C14H26N2O3 — CID 116537814

IUPACethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N1CCCNCC1)C(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-5-19-13(18)11(14(2,3)4)12(17)16-9-6-7-15-8-10-16/h11,15H,5-10H2,1-4H3
InChIKeyMZWGVRQTUWSAAF-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.03
Rot. Bonds3

About ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate

ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate (PubChem CID 116537814) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate
PubChem CID116537814
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nameethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N1CCCNCC1)C(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-5-19-13(18)11(14(2,3)4)12(17)16-9-6-7-15-8-10-16/h11,15H,5-10H2,1-4H3
InChIKeyMZWGVRQTUWSAAF-UHFFFAOYSA-N
XLogP1.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate
CID 116537599
ethyl 2-(azocane-1-carbonyl)-3,3-dimethylbutanoate
CID 116537712
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
ethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate
CID 116537808
(2S)-2-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 93315595
ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate
CID 116538028
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
CID 66230148
ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate
CID 114382905
4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one
CID 80542520
(1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate
CID 154966126
tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 26384928

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate (CID 116537814) is ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)N1CCCNCC1)C(C)(C)C.
What is the InChIKey of ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate?
The InChIKey is MZWGVRQTUWSAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-5-19-13(18)11(14(2,3)4)12(17)16-9-6-7-15-8-10-16/h11,15H,5-10H2,1-4H3.
What are the key properties of ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate?
ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate has a molecular weight of 270.37 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate is sourced from PubChem (CID 116537814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).