2-[(1R,3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C16H25NO2 — CID 174156696

IUPAC2-[(1R,3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESC=C(C)C1(/C=C/C)C[C@H]2C[C@H](CC(=O)O)C[C@@H]1N2C
InChIInChI=1S/C16H25NO2/c1-5-6-16(11(2)3)10-13-7-12(9-15(18)19)8-14(16)17(13)4/h5-6,12-14H,2,7-10H2,1,3-4H3,(H,18,19)/b6-5+/t12-,13+,14-,16?/m0/s1
InChIKeyZBAJSUCFSDQWDW-RDNRDYICSA-N
MW263.38 g/mol
LogP3.08
Rot. Bonds4

About 2-[(1R,3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[(1R,3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 174156696) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[(1R,3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID174156696
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[(1R,3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESC=C(C)C1(/C=C/C)C[C@H]2C[C@H](CC(=O)O)C[C@@H]1N2C
InChIInChI=1S/C16H25NO2/c1-5-6-16(11(2)3)10-13-7-12(9-15(18)19)8-14(16)17(13)4/h5-6,12-14H,2,7-10H2,1,3-4H3,(H,18,19)/b6-5+/t12-,13+,14-,16?/m0/s1
InChIKeyZBAJSUCFSDQWDW-RDNRDYICSA-N
XLogP3.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.08
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 2-[(1R,3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[(1R,3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 174156696) is 2-[(1R,3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[(1R,3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is C=C(C)C1(/C=C/C)C[C@H]2C[C@H](CC(=O)O)C[C@@H]1N2C.
What is the InChIKey of 2-[(1R,3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is ZBAJSUCFSDQWDW-RDNRDYICSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-6-16(11(2)3)10-13-7-12(9-15(18)19)8-14(16)17(13)4/h5-6,12-14H,2,7-10H2,1,3-4H3,(H,18,19)/b6-5+/t12-,13+,14-,16?/m0/s1.
What are the key properties of 2-[(1R,3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[(1R,3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 263.38 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 174156696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).