tert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate

C16H27NO5 — CID 24730344

IUPACtert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)CC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO5/c1-5-21-14(19)10-13(18)9-12-7-6-8-17(11-12)15(20)22-16(2,3)4/h12H,5-11H2,1-4H3
InChIKeyHHVDKVQKNFEGQI-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.55
Rot. Bonds5

About tert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate

tert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate (PubChem CID 24730344) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate
PubChem CID24730344
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nametert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)CC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO5/c1-5-21-14(19)10-13(18)9-12-7-6-8-17(11-12)15(20)22-16(2,3)4/h12H,5-11H2,1-4H3
InChIKeyHHVDKVQKNFEGQI-UHFFFAOYSA-N
XLogP2.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3-amino-2-oxopropyl)piperidine-1-carboxylate
CID 82380599
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate
CID 54043690
tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]piperidine-1-carboxylate
CID 104857530
tert-butyl 3-(3-aminopropyl)piperidine-1-carboxylate
CID 68857542
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
tert-butyl 3-(sulfinamoylmethyl)piperidine-1-carboxylate
CID 165459517
tert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate
CID 103702169

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate (CID 24730344) is tert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate is CCOC(=O)CC(=O)CC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate?
The InChIKey is HHVDKVQKNFEGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-5-21-14(19)10-13(18)9-12-7-6-8-17(11-12)15(20)22-16(2,3)4/h12H,5-11H2,1-4H3.
What are the key properties of tert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate?
tert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate is sourced from PubChem (CID 24730344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).