tert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate

C18H23NO6 — CID 141236453

IUPACtert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C2C(=C=O)OC(C)(C)OC2=C=O)CC1
InChIInChI=1S/C18H23NO6/c1-17(2,3)25-16(22)19-8-6-12(7-9-19)15-13(10-20)23-18(4,5)24-14(15)11-21/h6-9H2,1-5H3
InChIKeyWONJQLDHBOTPSN-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.53
Rot. Bonds

About tert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate

tert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate (PubChem CID 141236453) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is tert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate
PubChem CID141236453
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Nametert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C2C(=C=O)OC(C)(C)OC2=C=O)CC1
InChIInChI=1S/C18H23NO6/c1-17(2,3)25-16(22)19-8-6-12(7-9-19)15-13(10-20)23-18(4,5)24-14(15)11-21/h6-9H2,1-5H3
InChIKeyWONJQLDHBOTPSN-UHFFFAOYSA-N
XLogP2.53
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate
CID 169138133
tert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate
CID 58804126
tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate
CID 145451601
tert-butyl 10,10-dimethyl-8,12-dioxo-9,11-dioxa-3-azadispiro[5.0.57.16]tridecane-3-carboxylate
CID 125180263
CID 88986772
CID 88986772
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate
CID 138039661
tert-butyl 3-cyclohexylidenepyrrolidine-1-carboxylate
CID 156839442
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate (CID 141236453) is tert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=C2C(=C=O)OC(C)(C)OC2=C=O)CC1.
What is the InChIKey of tert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate?
The InChIKey is WONJQLDHBOTPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-17(2,3)25-16(22)19-8-6-12(7-9-19)15-13(10-20)23-18(4,5)24-14(15)11-21/h6-9H2,1-5H3.
What are the key properties of tert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate?
tert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,2-dimethyl-4,6-bis(oxomethylidene)-1,3-dioxan-5-ylidene]piperidine-1-carboxylate is sourced from PubChem (CID 141236453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).