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

C16H29NO4 — CID 116537808

IUPACethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N1CCC(OCC)CC1)C(C)(C)C
InChIInChI=1S/C16H29NO4/c1-6-20-12-8-10-17(11-9-12)14(18)13(16(3,4)5)15(19)21-7-2/h12-13H,6-11H2,1-5H3
InChIKeyUGFJIFXKEQNSLR-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.24
Rot. Bonds5

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

ethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate (PubChem CID 116537808) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate
PubChem CID116537808
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nameethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N1CCC(OCC)CC1)C(C)(C)C
InChIInChI=1S/C16H29NO4/c1-6-20-12-8-10-17(11-9-12)14(18)13(16(3,4)5)15(19)21-7-2/h12-13H,6-11H2,1-5H3
InChIKeyUGFJIFXKEQNSLR-UHFFFAOYSA-N
XLogP2.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
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
ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate
CID 116538028
(2S)-2-amino-1-(4-ethoxypiperidin-1-yl)hexan-1-one
CID 103831470
3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821841
ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate
CID 116537814
ethyl 4-(4-ethoxypiperidin-1-yl)-4-oxobutanoate
CID 61150674
(2S)-2-amino-1-[4-(2-ethoxyethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 61164340
2-(4-ethoxypiperidine-1-carbonyl)-N'-hydroxypentanimidamide
CID 76925085
1-(4-ethoxypiperidin-1-yl)propan-1-one
CID 53016317
ethyl 2-(2,3-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate
CID 116537998
ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate
CID 114382905

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate (CID 116537808) is ethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)N1CCC(OCC)CC1)C(C)(C)C.
What is the InChIKey of ethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate?
The InChIKey is UGFJIFXKEQNSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-6-20-12-8-10-17(11-9-12)14(18)13(16(3,4)5)15(19)21-7-2/h12-13H,6-11H2,1-5H3.
What are the key properties of ethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate?
ethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate has a molecular weight of 299.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate is sourced from PubChem (CID 116537808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).