(1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane

C17H24N2O2 — CID 98108756

IUPAC(1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H24N2O2/c1-16(2)8-15-9-17(3,11-16)12-18(15)10-13-4-6-14(7-5-13)19(20)21/h4-7,15H,8-12H2,1-3H3/t15-,17+/m0/s1
InChIKeyVWWZPIRISOLYAP-DOTOQJQBSA-N
MW288.39 g/mol
LogP4.00
Rot. Bonds3

About (1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane

(1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane (PubChem CID 98108756) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane
PubChem CID98108756
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H24N2O2/c1-16(2)8-15-9-17(3,11-16)12-18(15)10-13-4-6-14(7-5-13)19(20)21/h4-7,15H,8-12H2,1-3H3/t15-,17+/m0/s1
InChIKeyVWWZPIRISOLYAP-DOTOQJQBSA-N
XLogP4.00
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(4-methoxy-3-methylphenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 2845718
[2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]phenyl]methanamine
CID 82135544
9-ethyl-3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]carbazole
CID 7012437
(3,5-dinitrophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98446036
2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline
CID 98088929
5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid
CID 20991300
(1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 77086156
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
[4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 103440433
3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid
CID 50932554
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
CID 1039680

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane (CID 98108756) is (1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane is CC1(C)C[C@H]2C[C@@](C)(CN2Cc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane?
The InChIKey is VWWZPIRISOLYAP-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-16(2)8-15-9-17(3,11-16)12-18(15)10-13-4-6-14(7-5-13)19(20)21/h4-7,15H,8-12H2,1-3H3/t15-,17+/m0/s1.
What are the key properties of (1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane?
(1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane has a molecular weight of 288.39 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 98108756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).