tert-butyl 4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate

C16H25FN2O2 — CID 155572369

IUPACtert-butyl 4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2=C(F)C=C(N)CC2)CC1
InChIInChI=1S/C16H25FN2O2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)13-5-4-12(18)10-14(13)17/h10-11H,4-9,18H2,1-3H3
InChIKeyLHGAUEYTMHMZFD-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.49
Rot. Bonds1

About tert-butyl 4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate

tert-butyl 4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate (PubChem CID 155572369) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate
PubChem CID155572369
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Nametert-butyl 4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2=C(F)C=C(N)CC2)CC1
InChIInChI=1S/C16H25FN2O2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)13-5-4-12(18)10-14(13)17/h10-11H,4-9,18H2,1-3H3
InChIKeyLHGAUEYTMHMZFD-UHFFFAOYSA-N
XLogP3.49
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 3-fluoro-2-piperidin-4-yl-2H-pyridine-1-carboxylate
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tert-butyl (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate (CID 155572369) is tert-butyl 4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2=C(F)C=C(N)CC2)CC1.
What is the InChIKey of tert-butyl 4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate?
The InChIKey is LHGAUEYTMHMZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)13-5-4-12(18)10-14(13)17/h10-11H,4-9,18H2,1-3H3.
What are the key properties of tert-butyl 4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate has a molecular weight of 296.39 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 155572369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).