tert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate

C18H28FNO3 — CID 163419715

IUPACtert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC1(F)C=CC(OCC2CCN(C(=O)OC(C)(C)C)CC2)=CC1
InChIInChI=1S/C18H28FNO3/c1-17(2,3)23-16(21)20-11-7-14(8-12-20)13-22-15-5-9-18(4,19)10-6-15/h5-6,9,14H,7-8,10-13H2,1-4H3
InChIKeyAHKJKWZCFRMFBQ-UHFFFAOYSA-N
MW325.42 g/mol
LogP4.22
Rot. Bonds3

About tert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 163419715) has the molecular formula C18H28FNO3 and a molecular weight of 325.42 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID163419715
Molecular FormulaC18H28FNO3
Molecular Weight325.42 g/mol
Exact Mass325.21
IUPAC Nametert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC1(F)C=CC(OCC2CCN(C(=O)OC(C)(C)C)CC2)=CC1
InChIInChI=1S/C18H28FNO3/c1-17(2,3)23-16(21)20-11-7-14(8-12-20)13-22-15-5-9-18(4,19)10-6-15/h5-6,9,14H,7-8,10-13H2,1-4H3
InChIKeyAHKJKWZCFRMFBQ-UHFFFAOYSA-N
XLogP4.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate
CID 138516490
tert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate
CID 142816360
tert-butyl (3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate
CID 146175558
4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine
CID 142399915
tert-butyl 4-ethoxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate
CID 149787934
tert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate
CID 67962324
Tert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate
CID 70323026
tert-butyl 4-[(E)-4-butoxybut-2-enyl]piperidine-1-carboxylate
CID 70964144
tert-butyl 4-[(Z)-4-butoxybut-2-enyl]piperidine-1-carboxylate
CID 71164999
4-(4-Methoxy-carbonyl-phenyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 118272431
tert-butyl 4-[[(2Z,4Z,5E)-4-ethylideneocta-2,5-dienoxy]methyl]piperidine-1-carboxylate
CID 126661989
tert-butyl (3R)-3-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate;ethane
CID 142125071

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate (CID 163419715) is tert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate is CC1(F)C=CC(OCC2CCN(C(=O)OC(C)(C)C)CC2)=CC1.
What is the InChIKey of tert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is AHKJKWZCFRMFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO3/c1-17(2,3)23-16(21)20-11-7-14(8-12-20)13-22-15-5-9-18(4,19)10-6-15/h5-6,9,14H,7-8,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 325.42 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 163419715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).