tert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate

C14H21NO4 — CID 58804126

IUPACtert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C2CCOC2=O)CC1
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(17)15-7-4-10(5-8-15)11-6-9-18-12(11)16/h4-9H2,1-3H3
InChIKeyCUWQYFYEKJEXKF-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.26
Rot. Bonds

About tert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate

tert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate (PubChem CID 58804126) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is tert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate
PubChem CID58804126
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nametert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C2CCOC2=O)CC1
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(17)15-7-4-10(5-8-15)11-6-9-18-12(11)16/h4-9H2,1-3H3
InChIKeyCUWQYFYEKJEXKF-UHFFFAOYSA-N
XLogP2.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-oxooxolan-3-ylidene)pyrrolidine-1-carboxylate
CID 178184544
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate
CID 145451601
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
CID 88986772
CID 88986772
tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one
CID 167641237
tert-butyl 3-cyclohexylidenepyrrolidine-1-carboxylate
CID 156839442
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate
CID 141236453
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl azetidine-1-carboxylate iodide
CID 86693715

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate (CID 58804126) is tert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=C2CCOC2=O)CC1.
What is the InChIKey of tert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate?
The InChIKey is CUWQYFYEKJEXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)19-13(17)15-7-4-10(5-8-15)11-6-9-18-12(11)16/h4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate?
tert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 58804126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).