2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane

C25H38N2O3 — CID 70450186

IUPAC2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane
SMILESCCCCCCCC.COc1ccc(N2C3CCC2CC(C(C#N)C(=O)O)C3)cc1
InChIInChI=1S/C17H20N2O3.C8H18/c1-22-15-6-4-12(5-7-15)19-13-2-3-14(19)9-11(8-13)16(10-18)17(20)21;1-3-5-7-8-6-4-2/h4-7,11,13-14,16H,2-3,8-9H2,1H3,(H,20,21);3-8H2,1-2H3
InChIKeyDYUOKHOOPJLXGL-UHFFFAOYSA-N
MW414.59 g/mol
LogP6.03
Rot. Bonds9

About 2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane

2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane (PubChem CID 70450186) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is 2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane.

Molecular Properties

Compound Name2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane
PubChem CID70450186
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane
SMILESCCCCCCCC.COc1ccc(N2C3CCC2CC(C(C#N)C(=O)O)C3)cc1
InChIInChI=1S/C17H20N2O3.C8H18/c1-22-15-6-4-12(5-7-15)19-13-2-3-14(19)9-11(8-13)16(10-18)17(20)21;1-3-5-7-8-6-4-2/h4-7,11,13-14,16H,2-3,8-9H2,1H3,(H,20,21);3-8H2,1-2H3
InChIKeyDYUOKHOOPJLXGL-UHFFFAOYSA-N
XLogP6.03
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane with MolForge

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Related Compounds

ethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate
CID 70419860
(1R,5R)-8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 98116144
(2R)-2-(4-methoxyphenyl)sulfanyloctanoic acid
CID 129386650
2-[5-(4-methoxyphenyl)pentyl]octanoic acid
CID 139937458
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055
(2S,4R)-4-hydroxy-2-(4-methoxyphenyl)decanenitrile
CID 15653381
1-methoxy-4-[1-(4-methoxyphenyl)octyl]benzene
CID 10520209
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
1-methoxy-4-[1-(4-methoxyphenyl)henicosyl]benzene
CID 168813672
1-methoxy-4-[1-(4-methoxyphenyl)heptyl]benzene
CID 57185259
N-butyl-3-cyclopropyl-3-(4-methoxyphenyl)-N-methylpropanamide
CID 110297393

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane?
The IUPAC name of 2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane (CID 70450186) is 2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane.
What is the SMILES notation for 2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane?
The canonical SMILES for 2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane is CCCCCCCC.COc1ccc(N2C3CCC2CC(C(C#N)C(=O)O)C3)cc1.
What is the InChIKey of 2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane?
The InChIKey is DYUOKHOOPJLXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3.C8H18/c1-22-15-6-4-12(5-7-15)19-13-2-3-14(19)9-11(8-13)16(10-18)17(20)21;1-3-5-7-8-6-4-2/h4-7,11,13-14,16H,2-3,8-9H2,1H3,(H,20,21);3-8H2,1-2H3.
What are the key properties of 2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane?
2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane has a molecular weight of 414.59 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane is sourced from PubChem (CID 70450186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).