tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate

C14H23NO5 — CID 169440077

IUPACtert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate
SMILESCCOC(=O)/C=C1\CN(C(=O)OC(C)(C)C)CCC1O
InChIInChI=1S/C14H23NO5/c1-5-19-12(17)8-10-9-15(7-6-11(10)16)13(18)20-14(2,3)4/h8,11,16H,5-7,9H2,1-4H3/b10-8+
InChIKeyRSBDYCHKSGONQO-CSKARUKUSA-N
MW285.34 g/mol
LogP1.48
Rot. Bonds2

About tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate

tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate (PubChem CID 169440077) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate
PubChem CID169440077
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Nametert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate
SMILESCCOC(=O)/C=C1\CN(C(=O)OC(C)(C)C)CCC1O
InChIInChI=1S/C14H23NO5/c1-5-19-12(17)8-10-9-15(7-6-11(10)16)13(18)20-14(2,3)4/h8,11,16H,5-7,9H2,1-4H3/b10-8+
InChIKeyRSBDYCHKSGONQO-CSKARUKUSA-N
XLogP1.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
tert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
CID 169069178
tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-methylidenepiperidine-1-carboxylate
CID 11087287
tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate
CID 155892500
tert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
CID 169069114
1-O-tert-butyl 4-O-ethyl 5-amino-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 54757010
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11379830
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
CID 154671989
CID 154671989
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-hydroxypiperidine-1-carboxylate
CID 156745703

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate (CID 169440077) is tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate is CCOC(=O)/C=C1\CN(C(=O)OC(C)(C)C)CCC1O.
What is the InChIKey of tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is RSBDYCHKSGONQO-CSKARUKUSA-N. The full InChI is InChI=1S/C14H23NO5/c1-5-19-12(17)8-10-9-15(7-6-11(10)16)13(18)20-14(2,3)4/h8,11,16H,5-7,9H2,1-4H3/b10-8+.
What are the key properties of tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate?
tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 169440077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).