(1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C16H24N2O2 — CID 122657878

IUPAC(1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC=C[C@@]1(CC#N)C[C@@H]2CC[C@](C(C)(C)C)(C1)N2C(=O)O
InChIInChI=1S/C16H24N2O2/c1-5-15(8-9-17)10-12-6-7-16(11-15,14(2,3)4)18(12)13(19)20/h5,12H,1,6-8,10-11H2,2-4H3,(H,19,20)/t12-,15+,16+/m0/s1
InChIKeyFRSATNSDTINFDV-APHBMKBZSA-N
MW276.38 g/mol
LogP3.79
Rot. Bonds2

About (1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 122657878) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID122657878
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC=C[C@@]1(CC#N)C[C@@H]2CC[C@](C(C)(C)C)(C1)N2C(=O)O
InChIInChI=1S/C16H24N2O2/c1-5-15(8-9-17)10-12-6-7-16(11-15,14(2,3)4)18(12)13(19)20/h5,12H,1,6-8,10-11H2,2-4H3,(H,19,20)/t12-,15+,16+/m0/s1
InChIKeyFRSATNSDTINFDV-APHBMKBZSA-N
XLogP3.79
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 122657878) is (1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is C=C[C@@]1(CC#N)C[C@@H]2CC[C@](C(C)(C)C)(C1)N2C(=O)O.
What is the InChIKey of (1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is FRSATNSDTINFDV-APHBMKBZSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-5-15(8-9-17)10-12-6-7-16(11-15,14(2,3)4)18(12)13(19)20/h5,12H,1,6-8,10-11H2,2-4H3,(H,19,20)/t12-,15+,16+/m0/s1.
What are the key properties of (1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 276.38 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 122657878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).