(1S,4S)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane

C20H37FN2 — CID 176841758

IUPAC(1S,4S)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)C1CCC(CN2C[C@@H]3C[C@H]2CN3C(C)(C)C)CC1F
InChIInChI=1S/C20H37FN2/c1-19(2,3)17-8-7-14(9-18(17)21)11-22-12-16-10-15(22)13-23(16)20(4,5)6/h14-18H,7-13H2,1-6H3/t14?,15-,16-,17?,18?/m0/s1
InChIKeyLEZGDXHWFFHSQH-FWUSTWIJSA-N
MW324.53 g/mol
LogP4.34
Rot. Bonds2

About (1S,4S)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 176841758) has the molecular formula C20H37FN2 and a molecular weight of 324.53 g/mol. Its IUPAC name is (1S,4S)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID176841758
Molecular FormulaC20H37FN2
Molecular Weight324.53 g/mol
Exact Mass324.29
IUPAC Name(1S,4S)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)C1CCC(CN2C[C@@H]3C[C@H]2CN3C(C)(C)C)CC1F
InChIInChI=1S/C20H37FN2/c1-19(2,3)17-8-7-14(9-18(17)21)11-22-12-16-10-15(22)13-23(16)20(4,5)6/h14-18H,7-13H2,1-6H3/t14?,15-,16-,17?,18?/m0/s1
InChIKeyLEZGDXHWFFHSQH-FWUSTWIJSA-N
XLogP4.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Tert-butyl-4-[(4-tert-butyl-1-fluorocyclohexyl)methyl]piperazine
CID 172546509
1-Tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]piperazine
CID 176841251
(1R,4R)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 176841352
1-Tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine
CID 176841384
2-Tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 176841402
8-Tert-butyl-3-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 176841753
3-Tert-butyl-8-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 176841805
4-Tert-butyl-1-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,6-dimethylpiperazine
CID 176841834
2-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-8,8-dipropyl-2-azaspiro[4.5]decane
CID 139818661
(1S,4S)-2-tert-butyl-5-[4-[1-(2,3-dimethylbutan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;propane
CID 142367630
(1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane;methane;propane
CID 142368420
(1S,4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane
CID 142386098

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane (CID 176841758) is (1S,4S)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)C1CCC(CN2C[C@@H]3C[C@H]2CN3C(C)(C)C)CC1F.
What is the InChIKey of (1S,4S)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is LEZGDXHWFFHSQH-FWUSTWIJSA-N. The full InChI is InChI=1S/C20H37FN2/c1-19(2,3)17-8-7-14(9-18(17)21)11-22-12-16-10-15(22)13-23(16)20(4,5)6/h14-18H,7-13H2,1-6H3/t14?,15-,16-,17?,18?/m0/s1.
What are the key properties of (1S,4S)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 324.53 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 176841758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).