1-O-tert-butyl 3-O-methyl 3-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-1,3-dicarboxylate

C19H28FNO4 — CID 163953136

IUPAC1-O-tert-butyl 3-O-methyl 3-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(CC2=CCCC=C2F)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H28FNO4/c1-18(2,3)25-17(23)21-11-7-10-19(13-21,16(22)24-4)12-14-8-5-6-9-15(14)20/h8-9H,5-7,10-13H2,1-4H3
InChIKeySBBGOZDUFMXHKG-UHFFFAOYSA-N
MW353.43 g/mol
LogP4.14
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl 3-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 3-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-1,3-dicarboxylate (PubChem CID 163953136) has the molecular formula C19H28FNO4 and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-1,3-dicarboxylate
PubChem CID163953136
Molecular FormulaC19H28FNO4
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name1-O-tert-butyl 3-O-methyl 3-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(CC2=CCCC=C2F)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H28FNO4/c1-18(2,3)25-17(23)21-11-7-10-19(13-21,16(22)24-4)12-14-8-5-6-9-15(14)20/h8-9H,5-7,10-13H2,1-4H3
InChIKeySBBGOZDUFMXHKG-UHFFFAOYSA-N
XLogP4.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-1,3-dicarboxylate (CID 163953136) is 1-O-tert-butyl 3-O-methyl 3-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-1,3-dicarboxylate is COC(=O)C1(CC2=CCCC=C2F)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-1,3-dicarboxylate?
The InChIKey is SBBGOZDUFMXHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO4/c1-18(2,3)25-17(23)21-11-7-10-19(13-21,16(22)24-4)12-14-8-5-6-9-15(14)20/h8-9H,5-7,10-13H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 3-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-1,3-dicarboxylate has a molecular weight of 353.43 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 3-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 163953136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).