tert-butyl (3S,4R)-4-[[4-[4-ethenyl-6-methyl-3-(methylamino)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoropiperidine-1-carboxylate

C26H40FN3O2 — CID 176935822

IUPACtert-butyl (3S,4R)-4-[[4-[4-ethenyl-6-methyl-3-(methylamino)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoropiperidine-1-carboxylate
SMILESC=CC1=C(NC)C=C(C2=CCN(C[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)CC2)C(C)C1
InChIInChI=1S/C26H40FN3O2/c1-7-19-14-18(2)22(15-24(19)28-6)20-8-11-29(12-9-20)16-21-10-13-30(17-23(21)27)25(31)32-26(3,4)5/h7-8,15,18,21,23,28H,1,9-14,16-17H2,2-6H3/t18?,21-,23-/m1/s1
InChIKeyIIFRKZAYJUDPNN-QOYLUPDXSA-N
MW445.62 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl (3S,4R)-4-[[4-[4-ethenyl-6-methyl-3-(methylamino)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[[4-[4-ethenyl-6-methyl-3-(methylamino)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 176935822) has the molecular formula C26H40FN3O2 and a molecular weight of 445.62 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[[4-[4-ethenyl-6-methyl-3-(methylamino)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[[4-[4-ethenyl-6-methyl-3-(methylamino)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoropiperidine-1-carboxylate
PubChem CID176935822
Molecular FormulaC26H40FN3O2
Molecular Weight445.62 g/mol
Exact Mass445.31
IUPAC Nametert-butyl (3S,4R)-4-[[4-[4-ethenyl-6-methyl-3-(methylamino)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoropiperidine-1-carboxylate
SMILESC=CC1=C(NC)C=C(C2=CCN(C[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)CC2)C(C)C1
InChIInChI=1S/C26H40FN3O2/c1-7-19-14-18(2)22(15-24(19)28-6)20-8-11-29(12-9-20)16-21-10-13-30(17-23(21)27)25(31)32-26(3,4)5/h7-8,15,18,21,23,28H,1,9-14,16-17H2,2-6H3/t18?,21-,23-/m1/s1
InChIKeyIIFRKZAYJUDPNN-QOYLUPDXSA-N
XLogP4.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.62
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,4R)-4-[[4-[4-ethenyl-6-methyl-3-(methylamino)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoropiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[[4-[4-ethenyl-6-methyl-3-(methylamino)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[[4-[4-ethenyl-6-methyl-3-(methylamino)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoropiperidine-1-carboxylate (CID 176935822) is tert-butyl (3S,4R)-4-[[4-[4-ethenyl-6-methyl-3-(methylamino)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[[4-[4-ethenyl-6-methyl-3-(methylamino)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[[4-[4-ethenyl-6-methyl-3-(methylamino)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoropiperidine-1-carboxylate is C=CC1=C(NC)C=C(C2=CCN(C[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)CC2)C(C)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-[[4-[4-ethenyl-6-methyl-3-(methylamino)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is IIFRKZAYJUDPNN-QOYLUPDXSA-N. The full InChI is InChI=1S/C26H40FN3O2/c1-7-19-14-18(2)22(15-24(19)28-6)20-8-11-29(12-9-20)16-21-10-13-30(17-23(21)27)25(31)32-26(3,4)5/h7-8,15,18,21,23,28H,1,9-14,16-17H2,2-6H3/t18?,21-,23-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-4-[[4-[4-ethenyl-6-methyl-3-(methylamino)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[[4-[4-ethenyl-6-methyl-3-(methylamino)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 445.62 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[[4-[4-ethenyl-6-methyl-3-(methylamino)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 176935822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).