[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid

C28H36N2O2 — CID 174226651

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)CCCC3N(C(=O)O)[C@@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C28H36N2O2/c1-28(2,3)23-10-7-19(8-11-23)21-9-12-24-22(17-21)5-4-6-25(24)30(27(31)32)26-18-29-15-13-20(26)14-16-29/h7-12,17,20,25-26H,4-6,13-16,18H2,1-3H3,(H,31,32)/t25?,26-/m1/s1
InChIKeyLSIGMBUDIJHQDV-FXDYGKIASA-N
MW432.61 g/mol
LogP6.10
Rot. Bonds3

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid

[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid (PubChem CID 174226651) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid
PubChem CID174226651
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)CCCC3N(C(=O)O)[C@@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C28H36N2O2/c1-28(2,3)23-10-7-19(8-11-23)21-9-12-24-22(17-21)5-4-6-25(24)30(27(31)32)26-18-29-15-13-20(26)14-16-29/h7-12,17,20,25-26H,4-6,13-16,18H2,1-3H3,(H,31,32)/t25?,26-/m1/s1
InChIKeyLSIGMBUDIJHQDV-FXDYGKIASA-N
XLogP6.10
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568801
1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-[4-(methoxymethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568848
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568916
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(2,4-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568940
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568868
1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid
CID 90386085
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568812
1-azabicyclo[2.2.2]octan-3-yl-[2-[3-[4-(2-methoxyethoxymethyl)phenyl]phenyl]propan-2-yl]carbamic acid
CID 118254805
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 175782690
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 175782739
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-tert-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830573
tert-butyl-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 67044827

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid (CID 174226651) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid is CC(C)(C)c1ccc(-c2ccc3c(c2)CCCC3N(C(=O)O)[C@@H]2CN3CCC2CC3)cc1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid?
The InChIKey is LSIGMBUDIJHQDV-FXDYGKIASA-N. The full InChI is InChI=1S/C28H36N2O2/c1-28(2,3)23-10-7-19(8-11-23)21-9-12-24-22(17-21)5-4-6-25(24)30(27(31)32)26-18-29-15-13-20(26)14-16-29/h7-12,17,20,25-26H,4-6,13-16,18H2,1-3H3,(H,31,32)/t25?,26-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid has a molecular weight of 432.61 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid is sourced from PubChem (CID 174226651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).